3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol

C12H18ClNOS — CID 114865002

IUPAC3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCNCc1cc(Cl)ccc1SCCCO
InChIInChI=1S/C12H18ClNOS/c1-2-14-9-10-8-11(13)4-5-12(10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeyZSOLPIJOIOQSNC-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.92
Rot. Bonds7

About 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol

3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol (PubChem CID 114865002) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
PubChem CID114865002
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCNCc1cc(Cl)ccc1SCCCO
InChIInChI=1S/C12H18ClNOS/c1-2-14-9-10-8-11(13)4-5-12(10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeyZSOLPIJOIOQSNC-UHFFFAOYSA-N
XLogP2.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol 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

N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114864996
N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864195
N-[[2-(2-bromophenyl)sulfanyl-5-chlorophenyl]methyl]ethanamine
CID 114864304
N-[(2-ethylsulfanyl-5-methylphenyl)methyl]ethanamine
CID 82553373
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
CID 114866234
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
3-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 66114114

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol (CID 114865002) is 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol is CCNCc1cc(Cl)ccc1SCCCO.
What is the InChIKey of 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is ZSOLPIJOIOQSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-2-14-9-10-8-11(13)4-5-12(10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol has a molecular weight of 259.80 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 114865002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).