1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol

C40H74S8 — CID 91064555

IUPAC1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol
SMILESCC(S)CSC1CCC(C(CC(C)(C2CCC(SCC(C)S)CC2)C2CCC(SCC(C)S)CC2)C2CCC(SCC(C)S)CC2)CC1
InChIInChI=1S/C40H74S8/c1-27(41)23-45-35-14-6-31(7-15-35)39(32-8-16-36(17-9-32)46-24-28(2)42)22-40(5,33-10-18-37(19-11-33)47-25-29(3)43)34-12-20-38(21-13-34)48-26-30(4)44/h27-39,41-44H,6-26H2,1-5H3
InChIKeyIRZZXLNKVHFLTQ-UHFFFAOYSA-N
MW811.57 g/mol
LogP13.44
Rot. Bonds18

About 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol

1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol (PubChem CID 91064555) has the molecular formula C40H74S8 and a molecular weight of 811.57 g/mol. Its IUPAC name is 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol.

Molecular Properties

Compound Name1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol
PubChem CID91064555
Molecular FormulaC40H74S8
Molecular Weight811.57 g/mol
Exact Mass810.36
IUPAC Name1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol
SMILESCC(S)CSC1CCC(C(CC(C)(C2CCC(SCC(C)S)CC2)C2CCC(SCC(C)S)CC2)C2CCC(SCC(C)S)CC2)CC1
InChIInChI=1S/C40H74S8/c1-27(41)23-45-35-14-6-31(7-15-35)39(32-8-16-36(17-9-32)46-24-28(2)42)22-40(5,33-10-18-37(19-11-33)47-25-29(3)43)34-12-20-38(21-13-34)48-26-30(4)44/h27-39,41-44H,6-26H2,1-5H3
InChIKeyIRZZXLNKVHFLTQ-UHFFFAOYSA-N
XLogP13.44
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.57
LogP ≤ 513.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol with MolForge

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Related Compounds

1-[4-[2-[4-(2-Sulfanylpropylsulfanyl)cyclohexyl]propan-2-yl]cyclohexyl]sulfanylpropane-2-thiol
CID 56984758
1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
CID 126492158
1-[2-[1-[2-[2,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
CID 126493198
1-[2-[2-[3-[2-[2-[3-(3,3-Dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane
CID 126495380
1-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[4-(3,3-dimethylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
CID 126495381
1-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
CID 126500476
1-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
CID 139492592
(4-Tert-butylcyclohexyl)-dicyclohexylsulfanium
CID 140430225
Dicyclohexyl-[4-(2-methylbutan-2-yl)cyclohexyl]sulfanium
CID 140565011
(4-Tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium
CID 140638054
1-Tert-butyl-4-(2-cyclohexylpropan-2-ylsulfanyl)cyclohexane;ethane;methylcyclohexane
CID 144177474
Bis(4-tert-butylcyclohexyl)-(4-sulfanylcyclohexyl)sulfanium
CID 145817795

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol?
The IUPAC name of 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol (CID 91064555) is 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol.
What is the SMILES notation for 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol?
The canonical SMILES for 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol is CC(S)CSC1CCC(C(CC(C)(C2CCC(SCC(C)S)CC2)C2CCC(SCC(C)S)CC2)C2CCC(SCC(C)S)CC2)CC1.
What is the InChIKey of 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol?
The InChIKey is IRZZXLNKVHFLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74S8/c1-27(41)23-45-35-14-6-31(7-15-35)39(32-8-16-36(17-9-32)46-24-28(2)42)22-40(5,33-10-18-37(19-11-33)47-25-29(3)43)34-12-20-38(21-13-34)48-26-30(4)44/h27-39,41-44H,6-26H2,1-5H3.
What are the key properties of 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol?
1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol has a molecular weight of 811.57 g/mol, XLogP of 13.44, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,3,3-tris[4-(2-sulfanylpropylsulfanyl)cyclohexyl]butyl]cyclohexyl]sulfanylpropane-2-thiol is sourced from PubChem (CID 91064555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).