cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene

C89H105NO2S3 — CID 158770917

About cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene

cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene (PubChem CID 158770917) has the molecular formula C89H105NO2S3 and a molecular weight of 1317.02 g/mol. Its IUPAC name is cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene.

Molecular Properties

• Compound Name: cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene
• PubChem CID: 158770917
• Molecular Formula: C89H105NO2S3
• Molecular Weight: 1317.02 g/mol
• Exact Mass: 1315.73
• IUPAC Name: cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene
• SMILES: C[C@@H]1CCC[C@H](C)C1.Cc1ccc2occc2c1C.Cc1ccc2sccc2c1C.Cc1cccc(C)c1.Cc1cccc2occ(C)c12.Cc1cccc2scc(C)c12.Cc1ccccc1C.Cc1ccccc1C.Cc1cccnc1C.Cc1sc2ccccc2c1C
• InChI: InChI=1S/2C10H10O.3C10H10S.C8H16.3C8H10.C7H9N/c1-7-3-4-10-9(8(7)2)5-6-11-10;1-7-4-3-5-9-10(7)8(2)6-11-9;1-7-3-4-10-9(8(7)2)5-6-11-10;1-7-4-3-5-9-10(7)8(2)6-11-9;1-7-8(2)11-10-6-4-3-5-9(7)10;2*1-7-4-3-5-8(2)6-7;2*1-7-5-3-4-6-8(7)2;1-6-4-3-5-8-7(6)2/h5*3-6H,1-2H3;7-8H,3-6H2,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3/t;;;;;7-,8+
• InChIKey: IPVWBVHHRLQUCP-ZYPRRGMXSA-N
• XLogP: 28.10
• TPSA: 39.17 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.02
LogP ≤ 5	28.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene?

The IUPAC name of cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene (CID 158770917) is cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene.

What is the SMILES notation for cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene?

The canonical SMILES for cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene is C[C@@H]1CCC[C@H](C)C1.Cc1ccc2occc2c1C.Cc1ccc2sccc2c1C.Cc1cccc(C)c1.Cc1cccc2occ(C)c12.Cc1cccc2scc(C)c12.Cc1ccccc1C.Cc1ccccc1C.Cc1cccnc1C.Cc1sc2ccccc2c1C.

What is the InChIKey of cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene?

The InChIKey is IPVWBVHHRLQUCP-ZYPRRGMXSA-N. The full InChI is InChI=1S/2C10H10O.3C10H10S.C8H16.3C8H10.C7H9N/c1-7-3-4-10-9(8(7)2)5-6-11-10;1-7-4-3-5-9-10(7)8(2)6-11-9;1-7-3-4-10-9(8(7)2)5-6-11-10;1-7-4-3-5-9-10(7)8(2)6-11-9;1-7-8(2)11-10-6-4-3-5-9(7)10;2*1-7-4-3-5-8(2)6-7;2*1-7-5-3-4-6-8(7)2;1-6-4-3-5-8-7(6)2/h5*3-6H,1-2H3;7-8H,3-6H2,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3/t;;;;;7-,8+;;;;.

What are the key properties of cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene?

cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene has a molecular weight of 1317.02 g/mol, XLogP of 28.10, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene is sourced from PubChem (CID 158770917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).