6-methyl-3-(4-methylpent-3-enyl)thian-3-ol

C12H22OS — CID 164654096

IUPAC6-methyl-3-(4-methylpent-3-enyl)thian-3-ol
SMILESCC(C)=CCCC1(O)CCC(C)SC1
InChIInChI=1S/C12H22OS/c1-10(2)5-4-7-12(13)8-6-11(3)14-9-12/h5,11,13H,4,6-9H2,1-3H3
InChIKeyMUTAXULUCGQSFG-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.38
Rot. Bonds3

About 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol

6-methyl-3-(4-methylpent-3-enyl)thian-3-ol (PubChem CID 164654096) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol.

Molecular Properties

Compound Name6-methyl-3-(4-methylpent-3-enyl)thian-3-ol
PubChem CID164654096
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name6-methyl-3-(4-methylpent-3-enyl)thian-3-ol
SMILESCC(C)=CCCC1(O)CCC(C)SC1
InChIInChI=1S/C12H22OS/c1-10(2)5-4-7-12(13)8-6-11(3)14-9-12/h5,11,13H,4,6-9H2,1-3H3
InChIKeyMUTAXULUCGQSFG-UHFFFAOYSA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.38
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 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol?
The IUPAC name of 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol (CID 164654096) is 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol.
What is the SMILES notation for 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol?
The canonical SMILES for 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol is CC(C)=CCCC1(O)CCC(C)SC1.
What is the InChIKey of 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol?
The InChIKey is MUTAXULUCGQSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-10(2)5-4-7-12(13)8-6-11(3)14-9-12/h5,11,13H,4,6-9H2,1-3H3.
What are the key properties of 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol?
6-methyl-3-(4-methylpent-3-enyl)thian-3-ol has a molecular weight of 214.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-methylpent-3-enyl)thian-3-ol is sourced from PubChem (CID 164654096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).