3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol

C14H26OS — CID 57322813

IUPAC3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol
SMILESCSC(C)CC(O)C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C14H26OS/c1-10(16-5)9-13(15)12-7-6-8-14(3,4)11(12)2/h10,13,15H,6-9H2,1-5H3
InChIKeyBQNCLVGEGQQESA-UHFFFAOYSA-N
MW242.43 g/mol
LogP4.02
Rot. Bonds4

About 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol

3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol (PubChem CID 57322813) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol.

Molecular Properties

Compound Name3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol
PubChem CID57322813
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol
SMILESCSC(C)CC(O)C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C14H26OS/c1-10(16-5)9-13(15)12-7-6-8-14(3,4)11(12)2/h10,13,15H,6-9H2,1-5H3
InChIKeyBQNCLVGEGQQESA-UHFFFAOYSA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol?
The IUPAC name of 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol (CID 57322813) is 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol.
What is the SMILES notation for 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol?
The canonical SMILES for 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol is CSC(C)CC(O)C1=C(C)C(C)(C)CCC1.
What is the InChIKey of 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol?
The InChIKey is BQNCLVGEGQQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS/c1-10(16-5)9-13(15)12-7-6-8-14(3,4)11(12)2/h10,13,15H,6-9H2,1-5H3.
What are the key properties of 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol?
3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol has a molecular weight of 242.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(2,3,3-trimethylcyclohexen-1-yl)butan-1-ol is sourced from PubChem (CID 57322813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).