2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal

C18H19ClOS — CID 3847324

IUPAC2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal
SMILESCC(C)C(C=O)C(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClOS/c1-13(2)17(12-20)18(14-8-10-15(19)11-9-14)21-16-6-4-3-5-7-16/h3-13,17-18H,1-2H3
InChIKeyVDCACAVRZNZCQE-UHFFFAOYSA-N
MW318.87 g/mol
LogP5.64
Rot. Bonds6

About 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal

2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal (PubChem CID 3847324) has the molecular formula C18H19ClOS and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal
PubChem CID3847324
Molecular FormulaC18H19ClOS
Molecular Weight318.87 g/mol
Exact Mass318.08
IUPAC Name2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal
SMILESCC(C)C(C=O)C(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClOS/c1-13(2)17(12-20)18(14-8-10-15(19)11-9-14)21-16-6-4-3-5-7-16/h3-13,17-18H,1-2H3
InChIKeyVDCACAVRZNZCQE-UHFFFAOYSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.87
LogP ≤ 55.64
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

(1R,2S)-1-(4-chlorophenyl)-2-phenylsulfanylpropan-1-ol
CID 101161126
(2S,3R)-3-(4-chlorophenyl)-N,N-diethyl-2-hydroxy-3-phenylsulfanylpropanamide
CID 134930455
1-chloro-4-[fluoro(phenylsulfanyl)methyl]benzene
CID 10944930
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanol
CID 146163389
(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
CID 95989478
1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
1-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)propan-2-amine
CID 63538416
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
CID 10064016
(2R,3R)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919627
(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919626

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal?
The IUPAC name of 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal (CID 3847324) is 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal.
What is the SMILES notation for 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal?
The canonical SMILES for 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal is CC(C)C(C=O)C(Sc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal?
The InChIKey is VDCACAVRZNZCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClOS/c1-13(2)17(12-20)18(14-8-10-15(19)11-9-14)21-16-6-4-3-5-7-16/h3-13,17-18H,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal?
2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal has a molecular weight of 318.87 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-phenylsulfanylmethyl]-3-methylbutanal is sourced from PubChem (CID 3847324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).