1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol

C13H26OS — CID 65130075

IUPAC1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol
SMILESCCCSCC(O)C1CCC(C)C(C)C1
InChIInChI=1S/C13H26OS/c1-4-7-15-9-13(14)12-6-5-10(2)11(3)8-12/h10-14H,4-9H2,1-3H3
InChIKeyRRVMCLNRVAYSFJ-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.56
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol

1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol (PubChem CID 65130075) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol
PubChem CID65130075
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol
SMILESCCCSCC(O)C1CCC(C)C(C)C1
InChIInChI=1S/C13H26OS/c1-4-7-15-9-13(14)12-6-5-10(2)11(3)8-12/h10-14H,4-9H2,1-3H3
InChIKeyRRVMCLNRVAYSFJ-UHFFFAOYSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol (CID 65130075) is 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol is CCCSCC(O)C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol?
The InChIKey is RRVMCLNRVAYSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-4-7-15-9-13(14)12-6-5-10(2)11(3)8-12/h10-14H,4-9H2,1-3H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol?
1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol has a molecular weight of 230.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanol is sourced from PubChem (CID 65130075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).