2-(sulfanylmethyl)butanal

C5H10OS — CID 527438

IUPAC2-(sulfanylmethyl)butanal
SMILESCCC(C=O)CS
InChIInChI=1S/C5H10OS/c1-2-5(3-6)4-7/h3,5,7H,2,4H2,1H3
InChIKeyFTNPNLVUSQKWBD-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.14
Rot. Bonds3

About 2-(sulfanylmethyl)butanal

2-(sulfanylmethyl)butanal (PubChem CID 527438) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 2-(sulfanylmethyl)butanal.

Molecular Properties

Compound Name2-(sulfanylmethyl)butanal
PubChem CID527438
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name2-(sulfanylmethyl)butanal
SMILESCCC(C=O)CS
InChIInChI=1S/C5H10OS/c1-2-5(3-6)4-7/h3,5,7H,2,4H2,1H3
InChIKeyFTNPNLVUSQKWBD-UHFFFAOYSA-N
XLogP1.14
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)butanal?
The IUPAC name of 2-(sulfanylmethyl)butanal (CID 527438) is 2-(sulfanylmethyl)butanal.
What is the SMILES notation for 2-(sulfanylmethyl)butanal?
The canonical SMILES for 2-(sulfanylmethyl)butanal is CCC(C=O)CS.
What is the InChIKey of 2-(sulfanylmethyl)butanal?
The InChIKey is FTNPNLVUSQKWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-2-5(3-6)4-7/h3,5,7H,2,4H2,1H3.
What are the key properties of 2-(sulfanylmethyl)butanal?
2-(sulfanylmethyl)butanal has a molecular weight of 118.20 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)butanal is sourced from PubChem (CID 527438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).