(2S)-2-benzylsulfanylbutanal

C11H14OS — CID 102216800

IUPAC(2S)-2-benzylsulfanylbutanal
SMILESCC[C@@H](C=O)SCc1ccccc1
InChIInChI=1S/C11H14OS/c1-2-11(8-12)13-9-10-6-4-3-5-7-10/h3-8,11H,2,9H2,1H3/t11-/m0/s1
InChIKeyWGYKKPNUFCXKQK-NSHDSACASA-N
MW194.30 g/mol
LogP2.90
Rot. Bonds5

About (2S)-2-benzylsulfanylbutanal

(2S)-2-benzylsulfanylbutanal (PubChem CID 102216800) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is (2S)-2-benzylsulfanylbutanal.

Molecular Properties

Compound Name(2S)-2-benzylsulfanylbutanal
PubChem CID102216800
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name(2S)-2-benzylsulfanylbutanal
SMILESCC[C@@H](C=O)SCc1ccccc1
InChIInChI=1S/C11H14OS/c1-2-11(8-12)13-9-10-6-4-3-5-7-10/h3-8,11H,2,9H2,1H3/t11-/m0/s1
InChIKeyWGYKKPNUFCXKQK-NSHDSACASA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylsulfanyl-3-phenylpropanal
CID 23331263
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine
CID 10424084
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
2-(2-aminoethylsulfanyl)-3-phenylpropanal
CID 84817937
2-methylbutane;methylsulfanylmethylbenzene
CID 143884311
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
2-benzylsulfanylbutyl(diphenyl)phosphane
CID 71421718
S-benzylsulfanyl methanethioate
CID 173425612
(2S)-2-benzylsulfanylpentan-1-amine
CID 100977725
(2S)-2-benzyl-3-methylbutanal
CID 12021275
(2R,3R)-2-benzylsulfanyl-3-(2,5-dioxopyrrolidin-1-yl)-3-(4-methylphenyl)propanal
CID 25112301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanylbutanal?
The IUPAC name of (2S)-2-benzylsulfanylbutanal (CID 102216800) is (2S)-2-benzylsulfanylbutanal.
What is the SMILES notation for (2S)-2-benzylsulfanylbutanal?
The canonical SMILES for (2S)-2-benzylsulfanylbutanal is CC[C@@H](C=O)SCc1ccccc1.
What is the InChIKey of (2S)-2-benzylsulfanylbutanal?
The InChIKey is WGYKKPNUFCXKQK-NSHDSACASA-N. The full InChI is InChI=1S/C11H14OS/c1-2-11(8-12)13-9-10-6-4-3-5-7-10/h3-8,11H,2,9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanylbutanal?
(2S)-2-benzylsulfanylbutanal has a molecular weight of 194.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanylbutanal is sourced from PubChem (CID 102216800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).