1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol

C21H40S4 — CID 56984758

IUPAC1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol
SMILESCC(S)CSC1CCC(C(C)(C)C2CCC(SCC(C)S)CC2)CC1
InChIInChI=1S/C21H40S4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h15-20,22-23H,5-14H2,1-4H3
InChIKeyZULMUSPLYMXMKO-UHFFFAOYSA-N
MW420.82 g/mol
LogP7.23
Rot. Bonds8

About 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol

1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol (PubChem CID 56984758) has the molecular formula C21H40S4 and a molecular weight of 420.82 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol.

Molecular Properties

Compound Name1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol
PubChem CID56984758
Molecular FormulaC21H40S4
Molecular Weight420.82 g/mol
Exact Mass420.20
IUPAC Name1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol
SMILESCC(S)CSC1CCC(C(C)(C)C2CCC(SCC(C)S)CC2)CC1
InChIInChI=1S/C21H40S4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h15-20,22-23H,5-14H2,1-4H3
InChIKeyZULMUSPLYMXMKO-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol with MolForge

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Related Compounds

n-Amyl-cyclohexyl sulfide
CID 129819227
[2-Cyclohexyl-1,3-bis(methylsulfanyl)propan-2-yl]cyclohexane
CID 17978905
1-Ethylsulfanyl-1-hexyl-4-(4-pentylcyclohexyl)cyclohexane
CID 20075621
4-Pentyl-4'-heptyl-4'-ethylthiobicyclohexane
CID 20075700
1-Butylsulfanyl-1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 20075735
1-Ethylsulfanyl-1-methyl-4-(4-pentylcyclohexyl)cyclohexane
CID 20075805
1-Hexylsulfanyl-1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 20075899
1-Methyl-4-(4-propylcyclohexyl)-1-propylsulfanylcyclohexane
CID 20075913
1-Methyl-4-(4-pentylcyclohexyl)-1-pentylsulfanylcyclohexane
CID 20075954
1-Ethylsulfanyl-4-(4-pentylcyclohexyl)-1-propylcyclohexane
CID 20075958
1-Ethylsulfanyl-1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 20075977
1-Ethylsulfanyl-1-octyl-4-(4-pentylcyclohexyl)cyclohexane
CID 20076008

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol?
The IUPAC name of 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol (CID 56984758) is 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol.
What is the SMILES notation for 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol?
The canonical SMILES for 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol is CC(S)CSC1CCC(C(C)(C)C2CCC(SCC(C)S)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol?
The InChIKey is ZULMUSPLYMXMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40S4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h15-20,22-23H,5-14H2,1-4H3.
What are the key properties of 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol?
1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol has a molecular weight of 420.82 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol is sourced from PubChem (CID 56984758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).