S-(2-aminoethyl) butanethioate;hydrochloride

C6H14ClNOS — CID 170992696

IUPACS-(2-aminoethyl) butanethioate;hydrochloride
SMILESCCCC(=O)SCCN.Cl
InChIInChI=1S/C6H13NOS.ClH/c1-2-3-6(8)9-5-4-7;/h2-5,7H2,1H3;1H
InChIKeyOJFYBDZNMCJIFK-UHFFFAOYSA-N
MW183.70 g/mol
LogP1.43
Rot. Bonds4

About S-(2-aminoethyl) butanethioate;hydrochloride

S-(2-aminoethyl) butanethioate;hydrochloride (PubChem CID 170992696) has the molecular formula C6H14ClNOS and a molecular weight of 183.70 g/mol. Its IUPAC name is S-(2-aminoethyl) butanethioate;hydrochloride.

Molecular Properties

Compound NameS-(2-aminoethyl) butanethioate;hydrochloride
PubChem CID170992696
Molecular FormulaC6H14ClNOS
Molecular Weight183.70 g/mol
Exact Mass183.05
IUPAC NameS-(2-aminoethyl) butanethioate;hydrochloride
SMILESCCCC(=O)SCCN.Cl
InChIInChI=1S/C6H13NOS.ClH/c1-2-3-6(8)9-5-4-7;/h2-5,7H2,1H3;1H
InChIKeyOJFYBDZNMCJIFK-UHFFFAOYSA-N
XLogP1.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.70
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(3-trimethoxysilylpropyl) butanethioate
CID 86045035
S-octadecyl butanethioate;trimethylstannane
CID 173446617
S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride
CID 23187639
S-(2-oxobutyl) butanethioate
CID 551284
S-butyl nonanethioate
CID 10421399
S-cyano butanethioate
CID 126542025
8-aminooctan-4-one
CID 25202394
magnesium;bis(4-aminobutanoic acid);butanoic acid
CID 11956325
S-(pentanoylsulfanylmethyl) pentanethioate
CID 139978714
S-propyl carbamothioate;dihydrochloride
CID 88720488
S-butyl 6-bromohexanethioate
CID 11346169
S-(2-aminoethyl) N-pentan-3-ylcarbamothioate
CID 19851838

Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) butanethioate;hydrochloride?
The IUPAC name of S-(2-aminoethyl) butanethioate;hydrochloride (CID 170992696) is S-(2-aminoethyl) butanethioate;hydrochloride.
What is the SMILES notation for S-(2-aminoethyl) butanethioate;hydrochloride?
The canonical SMILES for S-(2-aminoethyl) butanethioate;hydrochloride is CCCC(=O)SCCN.Cl.
What is the InChIKey of S-(2-aminoethyl) butanethioate;hydrochloride?
The InChIKey is OJFYBDZNMCJIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS.ClH/c1-2-3-6(8)9-5-4-7;/h2-5,7H2,1H3;1H.
What are the key properties of S-(2-aminoethyl) butanethioate;hydrochloride?
S-(2-aminoethyl) butanethioate;hydrochloride has a molecular weight of 183.70 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) butanethioate;hydrochloride is sourced from PubChem (CID 170992696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).