4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde

C13H18ClNOS — CID 114863753

IUPAC4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
SMILESCCN(CC)CCSc1cc(Cl)ccc1C=O
InChIInChI=1S/C13H18ClNOS/c1-3-15(4-2)7-8-17-13-9-12(14)6-5-11(13)10-16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyKCQUMRRXVVHGMI-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.59
Rot. Bonds7

About 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde

4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde (PubChem CID 114863753) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
PubChem CID114863753
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde
SMILESCCN(CC)CCSc1cc(Cl)ccc1C=O
InChIInChI=1S/C13H18ClNOS/c1-3-15(4-2)7-8-17-13-9-12(14)6-5-11(13)10-16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyKCQUMRRXVVHGMI-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.59
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

4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
CID 114863755
4-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzaldehyde
CID 103290707
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
CID 114863763
5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761231
3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 66354510
2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-N,N-diethylethanamine
CID 83267824
[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
CID 81159576
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 114863739
4-chloro-2-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114844073

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde?
The IUPAC name of 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde (CID 114863753) is 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde?
The canonical SMILES for 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde is CCN(CC)CCSc1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde?
The InChIKey is KCQUMRRXVVHGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-3-15(4-2)7-8-17-13-9-12(14)6-5-11(13)10-16/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde?
4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde has a molecular weight of 271.81 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(diethylamino)ethylsulfanyl]benzaldehyde is sourced from PubChem (CID 114863753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).