(1S)-1-(3-methylsulfanylphenyl)butan-1-ol

C11H16OS — CID 97293427

IUPAC(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
SMILESCCC[C@H](O)c1cccc(SC)c1
InChIInChI=1S/C11H16OS/c1-3-5-11(12)9-6-4-7-10(8-9)13-2/h4,6-8,11-12H,3,5H2,1-2H3/t11-/m0/s1
InChIKeyJTKTWVUOTXUYRF-NSHDSACASA-N
MW196.31 g/mol
LogP3.24
Rot. Bonds4

About (1S)-1-(3-methylsulfanylphenyl)butan-1-ol

(1S)-1-(3-methylsulfanylphenyl)butan-1-ol (PubChem CID 97293427) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is (1S)-1-(3-methylsulfanylphenyl)butan-1-ol.

Molecular Properties

Compound Name(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
PubChem CID97293427
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
SMILESCCC[C@H](O)c1cccc(SC)c1
InChIInChI=1S/C11H16OS/c1-3-5-11(12)9-6-4-7-10(8-9)13-2/h4,6-8,11-12H,3,5H2,1-2H3/t11-/m0/s1
InChIKeyJTKTWVUOTXUYRF-NSHDSACASA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293428
3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol
CID 102449391
1-(3-bromophenyl)butan-1-ol
CID 18417756
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol
CID 146772991
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
CID 171893339
ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
CID 171865651
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
1-(3-butylphenyl)butan-1-ol
CID 158563510
1-(3-methylsulfanylphenyl)hept-1-yn-3-ol
CID 146003688
1-(3-fluorophenyl)hexan-1-ol
CID 62607026

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methylsulfanylphenyl)butan-1-ol?
The IUPAC name of (1S)-1-(3-methylsulfanylphenyl)butan-1-ol (CID 97293427) is (1S)-1-(3-methylsulfanylphenyl)butan-1-ol.
What is the SMILES notation for (1S)-1-(3-methylsulfanylphenyl)butan-1-ol?
The canonical SMILES for (1S)-1-(3-methylsulfanylphenyl)butan-1-ol is CCC[C@H](O)c1cccc(SC)c1.
What is the InChIKey of (1S)-1-(3-methylsulfanylphenyl)butan-1-ol?
The InChIKey is JTKTWVUOTXUYRF-NSHDSACASA-N. The full InChI is InChI=1S/C11H16OS/c1-3-5-11(12)9-6-4-7-10(8-9)13-2/h4,6-8,11-12H,3,5H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-methylsulfanylphenyl)butan-1-ol?
(1S)-1-(3-methylsulfanylphenyl)butan-1-ol has a molecular weight of 196.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methylsulfanylphenyl)butan-1-ol is sourced from PubChem (CID 97293427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).