2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol

C30H56S4 — CID 122542765

IUPAC2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
SMILESCC1CCC(C(C)CSCC(C)C2CCC(C)C(SCC(C)C3CCC(C)C(S)C3)C2)CC1S
InChIInChI=1S/C30H56S4/c1-19-7-10-25(13-28(19)31)22(4)16-33-17-23(5)27-12-9-21(3)30(15-27)34-18-24(6)26-11-8-20(2)29(32)14-26/h19-32H,7-18H2,1-6H3
InChIKeyCVEOQYDTUNRZTE-UHFFFAOYSA-N
MW545.05 g/mol
LogP9.64
Rot. Bonds10

About 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol

2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol (PubChem CID 122542765) has the molecular formula C30H56S4 and a molecular weight of 545.05 g/mol. Its IUPAC name is 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol.

Molecular Properties

Compound Name2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
PubChem CID122542765
Molecular FormulaC30H56S4
Molecular Weight545.05 g/mol
Exact Mass544.33
IUPAC Name2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
SMILESCC1CCC(C(C)CSCC(C)C2CCC(C)C(SCC(C)C3CCC(C)C(S)C3)C2)CC1S
InChIInChI=1S/C30H56S4/c1-19-7-10-25(13-28(19)31)22(4)16-33-17-23(5)27-12-9-21(3)30(15-27)34-18-24(6)26-11-8-20(2)29(32)14-26/h19-32H,7-18H2,1-6H3
InChIKeyCVEOQYDTUNRZTE-UHFFFAOYSA-N
XLogP9.64
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.05
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?
The IUPAC name of 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol (CID 122542765) is 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol.
What is the SMILES notation for 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?
The canonical SMILES for 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol is CC1CCC(C(C)CSCC(C)C2CCC(C)C(SCC(C)C3CCC(C)C(S)C3)C2)CC1S.
What is the InChIKey of 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?
The InChIKey is CVEOQYDTUNRZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56S4/c1-19-7-10-25(13-28(19)31)22(4)16-33-17-23(5)27-12-9-21(3)30(15-27)34-18-24(6)26-11-8-20(2)29(32)14-26/h19-32H,7-18H2,1-6H3.
What are the key properties of 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?
2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol has a molecular weight of 545.05 g/mol, XLogP of 9.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[2-[4-methyl-3-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]cyclohexyl]propylsulfanyl]propan-2-yl]cyclohexane-1-thiol is sourced from PubChem (CID 122542765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).