3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol

C12H19NOS — CID 116831240

IUPAC3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol
SMILESCCc1ccc(OC)c(C(N)CCS)c1
InChIInChI=1S/C12H19NOS/c1-3-9-4-5-12(14-2)10(8-9)11(13)6-7-15/h4-5,8,11,15H,3,6-7,13H2,1-2H3
InChIKeyUYHKZVUTQVSYKY-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.58
Rot. Bonds5

About 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol

3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol (PubChem CID 116831240) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol
PubChem CID116831240
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol
SMILESCCc1ccc(OC)c(C(N)CCS)c1
InChIInChI=1S/C12H19NOS/c1-3-9-4-5-12(14-2)10(8-9)11(13)6-7-15/h4-5,8,11,15H,3,6-7,13H2,1-2H3
InChIKeyUYHKZVUTQVSYKY-UHFFFAOYSA-N
XLogP2.58
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.58
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

2-amino-2-(5-ethyl-2-methoxyphenyl)ethanethiol
CID 116830495
4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile
CID 116940003
5-amino-5-(5-ethyl-2-methoxyphenyl)pentan-2-one
CID 116940702
1-(5-ethyl-2-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 116932463
chloro-(5-ethyl-2-methoxyphenyl)methanamine
CID 116947761
1-(5-ethyl-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
CID 116948870
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
1-(5-ethyl-2-methoxyphenyl)-N'-methylmethanediamine
CID 116939309
4-(5-ethyl-2-methoxyphenyl)pentan-1-amine
CID 112512089
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
CID 116831304
1-(5-ethyl-2-methoxyphenyl)-N-methylbutane-1,4-diamine
CID 116949300
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol
CID 116831267

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol?
The IUPAC name of 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol (CID 116831240) is 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol.
What is the SMILES notation for 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol?
The canonical SMILES for 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol is CCc1ccc(OC)c(C(N)CCS)c1.
What is the InChIKey of 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol?
The InChIKey is UYHKZVUTQVSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-9-4-5-12(14-2)10(8-9)11(13)6-7-15/h4-5,8,11,15H,3,6-7,13H2,1-2H3.
What are the key properties of 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol?
3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol has a molecular weight of 225.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol is sourced from PubChem (CID 116831240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).