octylsulfanylcycloheptane

C15H30S — CID 70441156

IUPACoctylsulfanylcycloheptane
SMILESCCCCCCCCSC1CCCCCC1
InChIInChI=1S/C15H30S/c1-2-3-4-5-8-11-14-16-15-12-9-6-7-10-13-15/h15H,2-14H2,1H3
InChIKeyBOPDFZHEDZIVNH-UHFFFAOYSA-N
MW242.47 g/mol
LogP5.80
Rot. Bonds8

About octylsulfanylcycloheptane

octylsulfanylcycloheptane (PubChem CID 70441156) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is octylsulfanylcycloheptane.

Molecular Properties

Compound Nameoctylsulfanylcycloheptane
PubChem CID70441156
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Nameoctylsulfanylcycloheptane
SMILESCCCCCCCCSC1CCCCCC1
InChIInChI=1S/C15H30S/c1-2-3-4-5-8-11-14-16-15-12-9-6-7-10-13-15/h15H,2-14H2,1H3
InChIKeyBOPDFZHEDZIVNH-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonylsulfanylcyclohexane
CID 14783593
octadecylsulfanylcyclohexane
CID 19905552
hexylsulfanylcyclopentane
CID 534970
butylsulfanylcycloheptane
CID 14970942
4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane
CID 167565445
1-cyclohexylsulfanyldecan-3-amine
CID 142946145
propylsulfanylcyclopentane
CID 534899
4-heptylsulfanylcyclohexan-1-one
CID 138676567
4-cyclopentylsulfanylbutylcyclohexane
CID 166876446
1-cyclohexylsulfanylnonan-2-amine
CID 65139649
1-cyclohexylsulfanylundecan-2-amine
CID 65139901
4-cyclopentylsulfanyl-N-methylbutan-1-amine
CID 63115700

Frequently Asked Questions

What is the IUPAC name of octylsulfanylcycloheptane?
The IUPAC name of octylsulfanylcycloheptane (CID 70441156) is octylsulfanylcycloheptane.
What is the SMILES notation for octylsulfanylcycloheptane?
The canonical SMILES for octylsulfanylcycloheptane is CCCCCCCCSC1CCCCCC1.
What is the InChIKey of octylsulfanylcycloheptane?
The InChIKey is BOPDFZHEDZIVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S/c1-2-3-4-5-8-11-14-16-15-12-9-6-7-10-13-15/h15H,2-14H2,1H3.
What are the key properties of octylsulfanylcycloheptane?
octylsulfanylcycloheptane has a molecular weight of 242.47 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octylsulfanylcycloheptane is sourced from PubChem (CID 70441156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).