3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene

C24H44S3 — CID 101430290

IUPAC3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene
SMILESCC(C)CCC[C@H](C)CCSc1cscc1SCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C24H44S3/c1-19(2)9-7-11-21(5)13-15-26-23-17-25-18-24(23)27-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3/t21-,22-/m0/s1
InChIKeyUSBBBCDLOSZMAX-VXKWHMMOSA-N
MW428.82 g/mol
LogP9.64
Rot. Bonds16

About 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene

3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene (PubChem CID 101430290) has the molecular formula C24H44S3 and a molecular weight of 428.82 g/mol. Its IUPAC name is 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene.

Molecular Properties

Compound Name3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene
PubChem CID101430290
Molecular FormulaC24H44S3
Molecular Weight428.82 g/mol
Exact Mass428.26
IUPAC Name3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene
SMILESCC(C)CCC[C@H](C)CCSc1cscc1SCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C24H44S3/c1-19(2)9-7-11-21(5)13-15-26-23-17-25-18-24(23)27-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3/t21-,22-/m0/s1
InChIKeyUSBBBCDLOSZMAX-VXKWHMMOSA-N
XLogP9.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.82
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R)-3,7-dimethyloctan-1-amine
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2,6-dimethylundecane
CID 28453
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CID 174707879

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene?
The IUPAC name of 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene (CID 101430290) is 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene.
What is the SMILES notation for 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene?
The canonical SMILES for 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene is CC(C)CCC[C@H](C)CCSc1cscc1SCC[C@@H](C)CCCC(C)C.
What is the InChIKey of 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene?
The InChIKey is USBBBCDLOSZMAX-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H44S3/c1-19(2)9-7-11-21(5)13-15-26-23-17-25-18-24(23)27-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene?
3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene has a molecular weight of 428.82 g/mol, XLogP of 9.64, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(3S)-3,7-dimethyloctyl]sulfanyl]thiophene is sourced from PubChem (CID 101430290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).