(2R)-4-phenylbutane-2-thiol

C10H14S — CID 28974861

IUPAC(2R)-4-phenylbutane-2-thiol
SMILESC[C@@H](S)CCc1ccccc1
InChIInChI=1S/C10H14S/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m1/s1
InChIKeyONUUVTXZBYMCLC-SECBINFHSA-N
MW166.29 g/mol
LogP2.94
Rot. Bonds3

About (2R)-4-phenylbutane-2-thiol

(2R)-4-phenylbutane-2-thiol (PubChem CID 28974861) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is (2R)-4-phenylbutane-2-thiol.

Molecular Properties

Compound Name(2R)-4-phenylbutane-2-thiol
PubChem CID28974861
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name(2R)-4-phenylbutane-2-thiol
SMILESC[C@@H](S)CCc1ccccc1
InChIInChI=1S/C10H14S/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m1/s1
InChIKeyONUUVTXZBYMCLC-SECBINFHSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethene;3-methylbutylbenzene
CID 145421013
(2S)-4-phenylbutan-2-amine
CID 6994564
N,N-diethyl-4-phenylbutan-2-amine
CID 567866
trimethyl(2-phenylethyl)phosphanium
CID 10777798
CID 173414157
CID 173414157
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
3,4-dimethylhexylbenzene
CID 72602417
(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693
4-phenylbutan-2-ylhydrazine
CID 28622
1-(3-methylbutyl)-3-(2-phenylethyl)benzene
CID 170689671
3-phosphorosobutylbenzene
CID 165430186

Frequently Asked Questions

What is the IUPAC name of (2R)-4-phenylbutane-2-thiol?
The IUPAC name of (2R)-4-phenylbutane-2-thiol (CID 28974861) is (2R)-4-phenylbutane-2-thiol.
What is the SMILES notation for (2R)-4-phenylbutane-2-thiol?
The canonical SMILES for (2R)-4-phenylbutane-2-thiol is C[C@@H](S)CCc1ccccc1.
What is the InChIKey of (2R)-4-phenylbutane-2-thiol?
The InChIKey is ONUUVTXZBYMCLC-SECBINFHSA-N. The full InChI is InChI=1S/C10H14S/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-4-phenylbutane-2-thiol?
(2R)-4-phenylbutane-2-thiol has a molecular weight of 166.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-phenylbutane-2-thiol is sourced from PubChem (CID 28974861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).