3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol

C10H13Cl2NOS — CID 116831304

IUPAC3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
SMILESCOc1ccc(C(N)CCS)c(Cl)c1Cl
InChIInChI=1S/C10H13Cl2NOS/c1-14-8-3-2-6(7(13)4-5-15)9(11)10(8)12/h2-3,7,15H,4-5,13H2,1H3
InChIKeyVITUXTIOMGHEKM-UHFFFAOYSA-N
MW266.19 g/mol
LogP3.32
Rot. Bonds4

About 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol

3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol (PubChem CID 116831304) has the molecular formula C10H13Cl2NOS and a molecular weight of 266.19 g/mol. Its IUPAC name is 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
PubChem CID116831304
Molecular FormulaC10H13Cl2NOS
Molecular Weight266.19 g/mol
Exact Mass265.01
IUPAC Name3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
SMILESCOc1ccc(C(N)CCS)c(Cl)c1Cl
InChIInChI=1S/C10H13Cl2NOS/c1-14-8-3-2-6(7(13)4-5-15)9(11)10(8)12/h2-3,7,15H,4-5,13H2,1H3
InChIKeyVITUXTIOMGHEKM-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propan-1-ol
CID 116937817
1-(2,3-dichloro-4-methoxyphenyl)-2-methylsulfanylethanamine
CID 116830340
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171221531
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
CID 171221566
3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol
CID 116831240
3-(1-amino-3-hydroxypropyl)-2-chloro-6-methoxyphenol;hydrochloride
CID 170874866
2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830702
1-(2-chloro-3-methoxyphenyl)butan-1-amine
CID 86262887
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol?
The IUPAC name of 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol (CID 116831304) is 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol.
What is the SMILES notation for 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol?
The canonical SMILES for 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol is COc1ccc(C(N)CCS)c(Cl)c1Cl.
What is the InChIKey of 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol?
The InChIKey is VITUXTIOMGHEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NOS/c1-14-8-3-2-6(7(13)4-5-15)9(11)10(8)12/h2-3,7,15H,4-5,13H2,1H3.
What are the key properties of 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol?
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol has a molecular weight of 266.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol is sourced from PubChem (CID 116831304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).