(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol

C12H18OS — CID 11401570

IUPAC(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
SMILESCc1ccc(SC[C@@H](O)C(C)C)cc1
InChIInChI=1S/C12H18OS/c1-9(2)12(13)8-14-11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3/t12-/m1/s1
InChIKeyIEMLQYRUGDTSEF-GFCCVEGCSA-N
MW210.34 g/mol
LogP3.10
Rot. Bonds4

About (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol

(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol (PubChem CID 11401570) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
PubChem CID11401570
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
SMILESCc1ccc(SC[C@@H](O)C(C)C)cc1
InChIInChI=1S/C12H18OS/c1-9(2)12(13)8-14-11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3/t12-/m1/s1
InChIKeyIEMLQYRUGDTSEF-GFCCVEGCSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol?
The IUPAC name of (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol (CID 11401570) is (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol.
What is the SMILES notation for (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol?
The canonical SMILES for (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol is Cc1ccc(SC[C@@H](O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol?
The InChIKey is IEMLQYRUGDTSEF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18OS/c1-9(2)12(13)8-14-11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol?
(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol has a molecular weight of 210.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol is sourced from PubChem (CID 11401570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).