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

C12H22OS — CID 164654103

IUPAC2-methyl-3-(4-methylpent-3-enyl)thian-3-ol
SMILESCC(C)=CCCC1(O)CCCSC1C
InChIInChI=1S/C12H22OS/c1-10(2)6-4-7-12(13)8-5-9-14-11(12)3/h6,11,13H,4-5,7-9H2,1-3H3
InChIKeyUYFVTVQLKIHZLC-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.38
Rot. Bonds3

About 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol

2-methyl-3-(4-methylpent-3-enyl)thian-3-ol (PubChem CID 164654103) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol.

Molecular Properties

Compound Name2-methyl-3-(4-methylpent-3-enyl)thian-3-ol
PubChem CID164654103
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-methyl-3-(4-methylpent-3-enyl)thian-3-ol
SMILESCC(C)=CCCC1(O)CCCSC1C
InChIInChI=1S/C12H22OS/c1-10(2)6-4-7-12(13)8-5-9-14-11(12)3/h6,11,13H,4-5,7-9H2,1-3H3
InChIKeyUYFVTVQLKIHZLC-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 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol?
The IUPAC name of 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol (CID 164654103) is 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol.
What is the SMILES notation for 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol?
The canonical SMILES for 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol is CC(C)=CCCC1(O)CCCSC1C.
What is the InChIKey of 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol?
The InChIKey is UYFVTVQLKIHZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-10(2)6-4-7-12(13)8-5-9-14-11(12)3/h6,11,13H,4-5,7-9H2,1-3H3.
What are the key properties of 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol?
2-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 2-methyl-3-(4-methylpent-3-enyl)thian-3-ol is sourced from PubChem (CID 164654103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).