3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol

C9H12ClNOS — CID 43305115

IUPAC3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
SMILESNc1ccc(SCCCO)c(Cl)c1
InChIInChI=1S/C9H12ClNOS/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,12H,1,4-5,11H2
InChIKeyPTBOBMRXDMCAIL-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.40
Rot. Bonds4

About 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol

3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol (PubChem CID 43305115) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
PubChem CID43305115
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
SMILESNc1ccc(SCCCO)c(Cl)c1
InChIInChI=1S/C9H12ClNOS/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,12H,1,4-5,11H2
InChIKeyPTBOBMRXDMCAIL-UHFFFAOYSA-N
XLogP2.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
4-butylsulfanyl-3-chloroaniline
CID 43305432
3-chloro-4-(4-methylpentylsulfanyl)aniline
CID 83159114
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
CID 115875560
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
1-(4-amino-2-chlorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60884003
methyl 5-amino-2-(3-hydroxypropylsulfanyl)benzoate
CID 66129162
3-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 66114114
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol (CID 43305115) is 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol is Nc1ccc(SCCCO)c(Cl)c1.
What is the InChIKey of 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol?
The InChIKey is PTBOBMRXDMCAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,12H,1,4-5,11H2.
What are the key properties of 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol?
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol has a molecular weight of 217.72 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol is sourced from PubChem (CID 43305115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).