2-benzofuran;furan;2H-pyran;thianthrene;thiophene

C33H28O3S3 — CID 160916813

IUPAC2-benzofuran;furan;2H-pyran;thianthrene;thiophene
SMILESC1=CCOC=C1.c1ccc2c(c1)Sc1ccccc1S2.c1ccc2cocc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H8S2.C8H6O.C5H6O.C4H4O.C4H4S/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-4-8-6-9-5-7(8)3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1/h1-8H;1-6H;1-4H,5H2;2*1-4H
InChIKeySRMUUZBJAFZBGC-UHFFFAOYSA-N
MW568.79 g/mol
LogP10.85
Rot. Bonds

About 2-benzofuran;furan;2H-pyran;thianthrene;thiophene

2-benzofuran;furan;2H-pyran;thianthrene;thiophene (PubChem CID 160916813) has the molecular formula C33H28O3S3 and a molecular weight of 568.79 g/mol. Its IUPAC name is 2-benzofuran;furan;2H-pyran;thianthrene;thiophene.

Molecular Properties

Compound Name2-benzofuran;furan;2H-pyran;thianthrene;thiophene
PubChem CID160916813
Molecular FormulaC33H28O3S3
Molecular Weight568.79 g/mol
Exact Mass568.12
IUPAC Name2-benzofuran;furan;2H-pyran;thianthrene;thiophene
SMILESC1=CCOC=C1.c1ccc2c(c1)Sc1ccccc1S2.c1ccc2cocc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H8S2.C8H6O.C5H6O.C4H4O.C4H4S/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-4-8-6-9-5-7(8)3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1/h1-8H;1-6H;1-4H,5H2;2*1-4H
InChIKeySRMUUZBJAFZBGC-UHFFFAOYSA-N
XLogP10.85
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran;furan;2H-pyran;thianthrene;thiophene?
The IUPAC name of 2-benzofuran;furan;2H-pyran;thianthrene;thiophene (CID 160916813) is 2-benzofuran;furan;2H-pyran;thianthrene;thiophene.
What is the SMILES notation for 2-benzofuran;furan;2H-pyran;thianthrene;thiophene?
The canonical SMILES for 2-benzofuran;furan;2H-pyran;thianthrene;thiophene is C1=CCOC=C1.c1ccc2c(c1)Sc1ccccc1S2.c1ccc2cocc2c1.c1ccoc1.c1ccsc1.
What is the InChIKey of 2-benzofuran;furan;2H-pyran;thianthrene;thiophene?
The InChIKey is SRMUUZBJAFZBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S2.C8H6O.C5H6O.C4H4O.C4H4S/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-4-8-6-9-5-7(8)3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1/h1-8H;1-6H;1-4H,5H2;2*1-4H.
What are the key properties of 2-benzofuran;furan;2H-pyran;thianthrene;thiophene?
2-benzofuran;furan;2H-pyran;thianthrene;thiophene has a molecular weight of 568.79 g/mol, XLogP of 10.85, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran;furan;2H-pyran;thianthrene;thiophene is sourced from PubChem (CID 160916813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).