1-benzylsulfanyl-2,3-dimethylbutan-2-ol

C13H20OS — CID 114447558

IUPAC1-benzylsulfanyl-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CSCc1ccccc1
InChIInChI=1S/C13H20OS/c1-11(2)13(3,14)10-15-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKeyNYUWXVDUBBTOIL-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.33
Rot. Bonds5

About 1-benzylsulfanyl-2,3-dimethylbutan-2-ol

1-benzylsulfanyl-2,3-dimethylbutan-2-ol (PubChem CID 114447558) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-benzylsulfanyl-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-benzylsulfanyl-2,3-dimethylbutan-2-ol
PubChem CID114447558
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-benzylsulfanyl-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CSCc1ccccc1
InChIInChI=1S/C13H20OS/c1-11(2)13(3,14)10-15-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKeyNYUWXVDUBBTOIL-UHFFFAOYSA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
CID 114447547
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401
(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid
CID 162335100
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
2,2-bis(benzylsulfanylmethyl)pentan-1-ol
CID 19373328
1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
CID 64814024
[(3S)-2,2,3,4,4,4-hexafluorobutyl]sulfanylmethylbenzene
CID 98041538
2,2,3,4,4,4-hexafluorobutylsulfanylmethylbenzene
CID 112758308
methyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102006299
[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene
CID 54500098

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-benzylsulfanyl-2,3-dimethylbutan-2-ol (CID 114447558) is 1-benzylsulfanyl-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-benzylsulfanyl-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-benzylsulfanyl-2,3-dimethylbutan-2-ol is CC(C)C(C)(O)CSCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-2,3-dimethylbutan-2-ol?
The InChIKey is NYUWXVDUBBTOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-11(2)13(3,14)10-15-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3.
What are the key properties of 1-benzylsulfanyl-2,3-dimethylbutan-2-ol?
1-benzylsulfanyl-2,3-dimethylbutan-2-ol has a molecular weight of 224.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114447558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).