3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol

C12H24S4 — CID 155329234

IUPAC3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol
SMILESSCCCSC1(SCCCS)CCCCC1
InChIInChI=1S/C12H24S4/c13-8-4-10-15-12(16-11-5-9-14)6-2-1-3-7-12/h13-14H,1-11H2
InChIKeyNUWJDBCPCXFPAX-UHFFFAOYSA-N
MW296.59 g/mol
LogP4.75
Rot. Bonds8

About 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol

3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol (PubChem CID 155329234) has the molecular formula C12H24S4 and a molecular weight of 296.59 g/mol. Its IUPAC name is 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol.

Molecular Properties

Compound Name3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol
PubChem CID155329234
Molecular FormulaC12H24S4
Molecular Weight296.59 g/mol
Exact Mass296.08
IUPAC Name3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol
SMILESSCCCSC1(SCCCS)CCCCC1
InChIInChI=1S/C12H24S4/c13-8-4-10-15-12(16-11-5-9-14)6-2-1-3-7-12/h13-14H,1-11H2
InChIKeyNUWJDBCPCXFPAX-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol?
The IUPAC name of 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol (CID 155329234) is 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol.
What is the SMILES notation for 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol?
The canonical SMILES for 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol is SCCCSC1(SCCCS)CCCCC1.
What is the InChIKey of 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol?
The InChIKey is NUWJDBCPCXFPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S4/c13-8-4-10-15-12(16-11-5-9-14)6-2-1-3-7-12/h13-14H,1-11H2.
What are the key properties of 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol?
3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol has a molecular weight of 296.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-sulfanylpropylsulfanyl)cyclohexyl]sulfanylpropane-1-thiol is sourced from PubChem (CID 155329234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).