3-(4-chloro-2-methylphenyl)sulfanylbutanal

C11H13ClOS — CID 129042799

IUPAC3-(4-chloro-2-methylphenyl)sulfanylbutanal
SMILESCc1cc(Cl)ccc1SC(C)CC=O
InChIInChI=1S/C11H13ClOS/c1-8-7-10(12)3-4-11(8)14-9(2)5-6-13/h3-4,6-7,9H,5H2,1-2H3
InChIKeyAXWCIKCEDRFBEU-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.72
Rot. Bonds4

About 3-(4-chloro-2-methylphenyl)sulfanylbutanal

3-(4-chloro-2-methylphenyl)sulfanylbutanal (PubChem CID 129042799) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)sulfanylbutanal.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)sulfanylbutanal
PubChem CID129042799
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name3-(4-chloro-2-methylphenyl)sulfanylbutanal
SMILESCc1cc(Cl)ccc1SC(C)CC=O
InChIInChI=1S/C11H13ClOS/c1-8-7-10(12)3-4-11(8)14-9(2)5-6-13/h3-4,6-7,9H,5H2,1-2H3
InChIKeyAXWCIKCEDRFBEU-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)sulfanylbutanal?
The IUPAC name of 3-(4-chloro-2-methylphenyl)sulfanylbutanal (CID 129042799) is 3-(4-chloro-2-methylphenyl)sulfanylbutanal.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)sulfanylbutanal?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)sulfanylbutanal is Cc1cc(Cl)ccc1SC(C)CC=O.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)sulfanylbutanal?
The InChIKey is AXWCIKCEDRFBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-8-7-10(12)3-4-11(8)14-9(2)5-6-13/h3-4,6-7,9H,5H2,1-2H3.
What are the key properties of 3-(4-chloro-2-methylphenyl)sulfanylbutanal?
3-(4-chloro-2-methylphenyl)sulfanylbutanal has a molecular weight of 228.74 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)sulfanylbutanal is sourced from PubChem (CID 129042799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).