1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane

C20H38S — CID 141375936

IUPAC1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane
SMILESCC1CCCCC1CCCSCCCC1CCCCC1C
InChIInChI=1S/C20H38S/c1-17-9-3-5-11-19(17)13-7-15-21-16-8-14-20-12-6-4-10-18(20)2/h17-20H,3-16H2,1-2H3
InChIKeyMMWVFDHRFASPBP-UHFFFAOYSA-N
MW310.59 g/mol
LogP6.93
Rot. Bonds8

About 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane

1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane (PubChem CID 141375936) has the molecular formula C20H38S and a molecular weight of 310.59 g/mol. Its IUPAC name is 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane
PubChem CID141375936
Molecular FormulaC20H38S
Molecular Weight310.59 g/mol
Exact Mass310.27
IUPAC Name1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane
SMILESCC1CCCCC1CCCSCCCC1CCCCC1C
InChIInChI=1S/C20H38S/c1-17-9-3-5-11-19(17)13-7-15-21-16-8-14-20-12-6-4-10-18(20)2/h17-20H,3-16H2,1-2H3
InChIKeyMMWVFDHRFASPBP-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-butyl-2-methylcyclohexane
CID 145054487
1-decyl-2-methylcyclohexane
CID 123746851
trans-(1R,2S)-1-butyl-2-methylcyclopentane
CID 6427719
1-butyl-2-methylcyclopentane;ethane
CID 143661628
2-[(2R)-2-methylcyclononyl]ethanamine
CID 139362460
4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid
CID 58053016
2-(2-methylcyclopentyl)ethylcyclohexane
CID 134865391
2-[4-(2-methylcyclohexyl)butylamino]ethanol
CID 71071820
1-methyl-2-(5-methylheptyl)cycloheptane
CID 123996551
cis-(1S,2S)-1-ethyl-2-methylcyclohexane
CID 23620237
1-butyl-2,3-dimethylcycloheptane
CID 123688488
4-[4-(2-methylcyclooctyl)butylamino]butan-1-ol
CID 71071401

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane?
The IUPAC name of 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane (CID 141375936) is 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane.
What is the SMILES notation for 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane?
The canonical SMILES for 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane is CC1CCCCC1CCCSCCCC1CCCCC1C.
What is the InChIKey of 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane?
The InChIKey is MMWVFDHRFASPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S/c1-17-9-3-5-11-19(17)13-7-15-21-16-8-14-20-12-6-4-10-18(20)2/h17-20H,3-16H2,1-2H3.
What are the key properties of 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane?
1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane has a molecular weight of 310.59 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-[3-(2-methylcyclohexyl)propylsulfanyl]propyl]cyclohexane is sourced from PubChem (CID 141375936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).