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

C12H18ClNOS — CID 81160613

IUPAC3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCNCc1ccc(SCCCO)c(Cl)c1
InChIInChI=1S/C12H18ClNOS/c1-2-14-9-10-4-5-12(11(13)8-10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeySZVHAJFLAFYPFV-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.92
Rot. Bonds7

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

3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol (PubChem CID 81160613) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
PubChem CID81160613
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCNCc1ccc(SCCCO)c(Cl)c1
InChIInChI=1S/C12H18ClNOS/c1-2-14-9-10-4-5-12(11(13)8-10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeySZVHAJFLAFYPFV-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'}

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Related Compounds

N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol
CID 81160010
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
3-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 66114114
(3-chloro-4-pentylsulfanylphenyl)methanol
CID 107762038
N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 81160386
1-(3-chloro-4-propylsulfanylphenyl)-N-methylmethanamine
CID 81160889
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
3-[2-[(3,4-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649163

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol (CID 81160613) is 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol is CCNCc1ccc(SCCCO)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is SZVHAJFLAFYPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-2-14-9-10-4-5-12(11(13)8-10)16-7-3-6-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol?
3-[2-chloro-4-(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-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 81160613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).