2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene

C22H38S3 — CID 72714240

IUPAC2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene
SMILESCCCCCCCCS/C=C(/CCCCCCCC)Sc1cccs1
InChIInChI=1S/C22H38S3/c1-3-5-7-9-11-13-16-21(25-22-17-15-19-24-22)20-23-18-14-12-10-8-6-4-2/h15,17,19-20H,3-14,16,18H2,1-2H3/b21-20-
InChIKeyVMRVJOLZLVMNOO-MRCUWXFGSA-N
MW398.75 g/mol
LogP9.53
Rot. Bonds17

About 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene

2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene (PubChem CID 72714240) has the molecular formula C22H38S3 and a molecular weight of 398.75 g/mol. Its IUPAC name is 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene.

Molecular Properties

Compound Name2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene
PubChem CID72714240
Molecular FormulaC22H38S3
Molecular Weight398.75 g/mol
Exact Mass398.21
IUPAC Name2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene
SMILESCCCCCCCCS/C=C(/CCCCCCCC)Sc1cccs1
InChIInChI=1S/C22H38S3/c1-3-5-7-9-11-13-16-21(25-22-17-15-19-24-22)20-23-18-14-12-10-8-6-4-2/h15,17,19-20H,3-14,16,18H2,1-2H3/b21-20-
InChIKeyVMRVJOLZLVMNOO-MRCUWXFGSA-N
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.75
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 134935365
5-thiophen-2-ylsulfanylpentanehydrazide
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4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
1-thiophen-2-yloctadec-9-en-1-one
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[(Z)-nonadec-9-en-9-yl]sulfanylbenzene
CID 100973714
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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene?
The IUPAC name of 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene (CID 72714240) is 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene.
What is the SMILES notation for 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene?
The canonical SMILES for 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene is CCCCCCCCS/C=C(/CCCCCCCC)Sc1cccs1.
What is the InChIKey of 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene?
The InChIKey is VMRVJOLZLVMNOO-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H38S3/c1-3-5-7-9-11-13-16-21(25-22-17-15-19-24-22)20-23-18-14-12-10-8-6-4-2/h15,17,19-20H,3-14,16,18H2,1-2H3/b21-20-.
What are the key properties of 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene?
2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene has a molecular weight of 398.75 g/mol, XLogP of 9.53, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene is sourced from PubChem (CID 72714240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).