[4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol

C16H30S4 — CID 140828539

IUPAC[4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol
SMILESSCC1CCC(CSSCC2CCC(CS)CC2)CC1
InChIInChI=1S/C16H30S4/c17-9-13-1-5-15(6-2-13)11-19-20-12-16-7-3-14(10-18)4-8-16/h13-18H,1-12H2
InChIKeyOCRORYLPYGLXBW-UHFFFAOYSA-N
MW350.68 g/mol
LogP5.84
Rot. Bonds7

About [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol

[4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol (PubChem CID 140828539) has the molecular formula C16H30S4 and a molecular weight of 350.68 g/mol. Its IUPAC name is [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol.

Molecular Properties

Compound Name[4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol
PubChem CID140828539
Molecular FormulaC16H30S4
Molecular Weight350.68 g/mol
Exact Mass350.12
IUPAC Name[4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol
SMILESSCC1CCC(CSSCC2CCC(CS)CC2)CC1
InChIInChI=1S/C16H30S4/c17-9-13-1-5-15(6-2-13)11-19-20-12-16-7-3-14(10-18)4-8-16/h13-18H,1-12H2
InChIKeyOCRORYLPYGLXBW-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.68
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol?
The IUPAC name of [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol (CID 140828539) is [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol.
What is the SMILES notation for [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol?
The canonical SMILES for [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol is SCC1CCC(CSSCC2CCC(CS)CC2)CC1.
What is the InChIKey of [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol?
The InChIKey is OCRORYLPYGLXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S4/c17-9-13-1-5-15(6-2-13)11-19-20-12-16-7-3-14(10-18)4-8-16/h13-18H,1-12H2.
What are the key properties of [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol?
[4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol has a molecular weight of 350.68 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-(sulfanylmethyl)cyclohexyl]methyldisulfanyl]methyl]cyclohexyl]methanethiol is sourced from PubChem (CID 140828539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).