(3S)-3-methylsulfanylbutanal

C5H10OS — CID 643442

IUPAC(3S)-3-methylsulfanylbutanal
SMILESCS[C@@H](C)CC=O
InChIInChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyNCBDFIPMWRKPDU-YFKPBYRVSA-N
MW118.20 g/mol
LogP1.33
Rot. Bonds3

About (3S)-3-methylsulfanylbutanal

(3S)-3-methylsulfanylbutanal (PubChem CID 643442) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is (3S)-3-methylsulfanylbutanal.

Molecular Properties

Compound Name(3S)-3-methylsulfanylbutanal
PubChem CID643442
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name(3S)-3-methylsulfanylbutanal
SMILESCS[C@@H](C)CC=O
InChIInChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyNCBDFIPMWRKPDU-YFKPBYRVSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.33
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

Methional
CID 18635
3-(Methylthio)butanal
CID 61845
3-Methylthiohexanal
CID 3015979
4-(Methylthio)butanal
CID 62000
Butanal, 3-(ethylthio)-
CID 160141
Propanal, 2-methyl-2-(methylthio)-
CID 85250
3-Dimethylsulfoniopropionaldehyde
CID 19824238
3-(Ethylsulfanyl)propanal
CID 229467
1-(Methylsulfanyl)cyclopropane-1-carbaldehyde
CID 19972055
2-Methyl-3-(methylthio)propionaldehyde
CID 92636
3-Mercaptobutanal
CID 527443
Acetaldehyde, (butylthio)-
CID 11083925

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylsulfanylbutanal?
The IUPAC name of (3S)-3-methylsulfanylbutanal (CID 643442) is (3S)-3-methylsulfanylbutanal.
What is the SMILES notation for (3S)-3-methylsulfanylbutanal?
The canonical SMILES for (3S)-3-methylsulfanylbutanal is CS[C@@H](C)CC=O.
What is the InChIKey of (3S)-3-methylsulfanylbutanal?
The InChIKey is NCBDFIPMWRKPDU-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-3-methylsulfanylbutanal?
(3S)-3-methylsulfanylbutanal has a molecular weight of 118.20 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylsulfanylbutanal is sourced from PubChem (CID 643442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).