(2R)-4-benzylsulfanylbutan-2-ol

C11H16OS — CID 13204362

IUPAC(2R)-4-benzylsulfanylbutan-2-ol
SMILESC[C@@H](O)CCSCc1ccccc1
InChIInChI=1S/C11H16OS/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-/m1/s1
InChIKeyQNLMCPIIUNMSQO-SNVBAGLBSA-N
MW196.32 g/mol
LogP2.69
Rot. Bonds5

About (2R)-4-benzylsulfanylbutan-2-ol

(2R)-4-benzylsulfanylbutan-2-ol (PubChem CID 13204362) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is (2R)-4-benzylsulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R)-4-benzylsulfanylbutan-2-ol
PubChem CID13204362
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name(2R)-4-benzylsulfanylbutan-2-ol
SMILESC[C@@H](O)CCSCc1ccccc1
InChIInChI=1S/C11H16OS/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-/m1/s1
InChIKeyQNLMCPIIUNMSQO-SNVBAGLBSA-N
XLogP2.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
1-(Benzylthio)acetone
CID 82472
1-(Benzylsulfinyl)-3-ethoxy-2-propanol
CID 3670604
3-({1-[4-(Tert-butyl)phenyl]ethyl}sulfinyl)-1,2-propanediol
CID 11836235
2-(Benzylthio)ethanol
CID 77486
S-benzyl ethanethioate
CID 10920881
2-((2-Phenylethyl)thio)ethanol
CID 19605
O-n-Butyl-S-benzyl-xanthate
CID 22192
1-(Benzylsulfinyl)-3-isopropoxy-2-propanol
CID 2843110
3-[(4-Tert-butylbenzyl)sulfinyl]-1,2-propanediol
CID 11836234
S-benzyl 2-hydroxypropanethioate
CID 303545
Benzyl-2-hydroxyethyl-trisulfide
CID 3084768

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzylsulfanylbutan-2-ol?
The IUPAC name of (2R)-4-benzylsulfanylbutan-2-ol (CID 13204362) is (2R)-4-benzylsulfanylbutan-2-ol.
What is the SMILES notation for (2R)-4-benzylsulfanylbutan-2-ol?
The canonical SMILES for (2R)-4-benzylsulfanylbutan-2-ol is C[C@@H](O)CCSCc1ccccc1.
What is the InChIKey of (2R)-4-benzylsulfanylbutan-2-ol?
The InChIKey is QNLMCPIIUNMSQO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16OS/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-4-benzylsulfanylbutan-2-ol?
(2R)-4-benzylsulfanylbutan-2-ol has a molecular weight of 196.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzylsulfanylbutan-2-ol is sourced from PubChem (CID 13204362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).