3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C131H188N6O4S3 — CID 158895172

About 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 158895172) has the molecular formula C131H188N6O4S3 and a molecular weight of 2007.18 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
• PubChem CID: 158895172
• Molecular Formula: C131H188N6O4S3
• Molecular Weight: 2007.18 g/mol
• Exact Mass: 2005.39
• IUPAC Name: 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)CCCc2ccccc21.O=S1CCCc2ccccc21.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)NCCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1
• InChI: InChI=1S/C10H12.C10H8.C9H11N.C9H7N.C9H11N.C9H10O2S.C9H10OS.C9H10S.C9H10.C8H9NO.2C8H9N.12C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-11-7-3-5-8-4-1-2-6-9(8)11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;12*1-2/h1-2,5-6H,3-4,7-8H2;1-8H;1-2,4,6,10H,3,5,7H2;1-7H;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;2*1-4,9H,5-6H2;12*1-2H3
• InChIKey: JESZBGQRGZQSFE-UHFFFAOYSA-N
• XLogP: 35.81
• TPSA: 133.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.18
LogP ≤ 5	35.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 158895172) is 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)CCCc2ccccc21.O=S1CCCc2ccccc21.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)NCCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.

What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The InChIKey is JESZBGQRGZQSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C10H8.C9H11N.C9H7N.C9H11N.C9H10O2S.C9H10OS.C9H10S.C9H10.C8H9NO.2C8H9N.12C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-11-7-3-5-8-4-1-2-6-9(8)11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;12*1-2/h1-2,5-6H,3-4,7-8H2;1-8H;1-2,4,6,10H,3,5,7H2;1-7H;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;2*1-4,9H,5-6H2;12*1-2H3.

What are the key properties of 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 2007.18 g/mol, XLogP of 35.81, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;ethane;naphthalene;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158895172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).