2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde

C14H18ClNOS — CID 114237302

IUPAC2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde
SMILESCSC1CCCN(c2ccc(C=O)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClNOS/c1-18-13-3-2-7-16(8-6-13)12-5-4-11(10-17)14(15)9-12/h4-5,9-10,13H,2-3,6-8H2,1H3
InChIKeyUZIRJKBHXQPMMD-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.87
Rot. Bonds3

About 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde

2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde (PubChem CID 114237302) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde
PubChem CID114237302
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde
SMILESCSC1CCCN(c2ccc(C=O)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClNOS/c1-18-13-3-2-7-16(8-6-13)12-5-4-11(10-17)14(15)9-12/h4-5,9-10,13H,2-3,6-8H2,1H3
InChIKeyUZIRJKBHXQPMMD-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-pyrrolidin-1-ylbenzaldehyde
CID 7148620
2-chloro-4-piperidin-1-ylbenzaldehyde;hydrochloride
CID 44890760
3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde
CID 114237292
2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine
CID 166085067
2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde
CID 57306859
5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
CID 114236703
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde
CID 114087211
4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
CID 114236681
1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
CID 114237162
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzaldehyde
CID 62134906
2-methoxy-4-piperidin-1-ylbenzaldehyde
CID 3156699

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde?
The IUPAC name of 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde (CID 114237302) is 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde?
The canonical SMILES for 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde is CSC1CCCN(c2ccc(C=O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde?
The InChIKey is UZIRJKBHXQPMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-18-13-3-2-7-16(8-6-13)12-5-4-11(10-17)14(15)9-12/h4-5,9-10,13H,2-3,6-8H2,1H3.
What are the key properties of 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde?
2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde has a molecular weight of 283.82 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde is sourced from PubChem (CID 114237302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).