4-sulfanylhexanal

C6H12OS — CID 174812634

IUPAC4-sulfanylhexanal
SMILESCCC(S)CCC=O
InChIInChI=1S/C6H12OS/c1-2-6(8)4-3-5-7/h5-6,8H,2-4H2,1H3
InChIKeyIXMWWAKEXPRAGE-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.67
Rot. Bonds4

About 4-sulfanylhexanal

4-sulfanylhexanal (PubChem CID 174812634) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 4-sulfanylhexanal.

Molecular Properties

Compound Name4-sulfanylhexanal
PubChem CID174812634
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name4-sulfanylhexanal
SMILESCCC(S)CCC=O
InChIInChI=1S/C6H12OS/c1-2-6(8)4-3-5-7/h5-6,8H,2-4H2,1H3
InChIKeyIXMWWAKEXPRAGE-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.67
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'}

Analyze 4-sulfanylhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triethyl(3-oxopropyl)phosphanium
CID 89178953
3-sulfanylpentanal
CID 527447
4,7-dimethylnonanal
CID 87290996
methane;4-methylpentanal
CID 87157049
(4R)-4-methanimidoylhexanal
CID 174567624
4-(methylaminomethyl)hexanal
CID 170602514
2-propylpentanedial
CID 86120951
alumane;5-methylheptanal
CID 175597367
N-formyl-N-(5-oxopentan-2-yl)formamide
CID 156711678
4,4-bis(ethylsulfanyl)butanal
CID 11344544
(4R)-4,5-dimethylhexanal
CID 54430420
4-butyloctanal;titanium
CID 175088006

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylhexanal?
The IUPAC name of 4-sulfanylhexanal (CID 174812634) is 4-sulfanylhexanal.
What is the SMILES notation for 4-sulfanylhexanal?
The canonical SMILES for 4-sulfanylhexanal is CCC(S)CCC=O.
What is the InChIKey of 4-sulfanylhexanal?
The InChIKey is IXMWWAKEXPRAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-2-6(8)4-3-5-7/h5-6,8H,2-4H2,1H3.
What are the key properties of 4-sulfanylhexanal?
4-sulfanylhexanal has a molecular weight of 132.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylhexanal is sourced from PubChem (CID 174812634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).