S-propyl 2-amino-2-methylpropanethioate;hydrochloride

C7H16ClNOS — CID 140881808

IUPACS-propyl 2-amino-2-methylpropanethioate;hydrochloride
SMILESCCCSC(=O)C(C)(C)N.Cl
InChIInChI=1S/C7H15NOS.ClH/c1-4-5-10-6(9)7(2,3)8;/h4-5,8H2,1-3H3;1H
InChIKeyZSQBLNBXGOVMHZ-UHFFFAOYSA-N
MW197.73 g/mol
LogP1.82
Rot. Bonds3

About S-propyl 2-amino-2-methylpropanethioate;hydrochloride

S-propyl 2-amino-2-methylpropanethioate;hydrochloride (PubChem CID 140881808) has the molecular formula C7H16ClNOS and a molecular weight of 197.73 g/mol. Its IUPAC name is S-propyl 2-amino-2-methylpropanethioate;hydrochloride.

Molecular Properties

Compound NameS-propyl 2-amino-2-methylpropanethioate;hydrochloride
PubChem CID140881808
Molecular FormulaC7H16ClNOS
Molecular Weight197.73 g/mol
Exact Mass197.06
IUPAC NameS-propyl 2-amino-2-methylpropanethioate;hydrochloride
SMILESCCCSC(=O)C(C)(C)N.Cl
InChIInChI=1S/C7H15NOS.ClH/c1-4-5-10-6(9)7(2,3)8;/h4-5,8H2,1-3H3;1H
InChIKeyZSQBLNBXGOVMHZ-UHFFFAOYSA-N
XLogP1.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.73
LogP ≤ 51.82
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-propyl carbamothioate;dihydrochloride
CID 88720488
bis(propylsulfanyl)methanone
CID 536266
S-butyl 2,2-dimethylpropanethioate
CID 12634487
3-amino-3-methylbutan-2-one
CID 4913006
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
propyl 2-amino-2-methylpropanoate;hydrochloride
CID 134284248
CID 50923072
CID 50923072
S-propyl N,N-dimethylcarbamothioate
CID 13228568
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
2-amino-2-methylpropanamide;dihydrochloride
CID 142633616
3-methyl-3-propylsulfanylbutanamide
CID 134505082
2-amino-2-methylpropanethioic S-acid;hydrochloride
CID 135147542

Frequently Asked Questions

What is the IUPAC name of S-propyl 2-amino-2-methylpropanethioate;hydrochloride?
The IUPAC name of S-propyl 2-amino-2-methylpropanethioate;hydrochloride (CID 140881808) is S-propyl 2-amino-2-methylpropanethioate;hydrochloride.
What is the SMILES notation for S-propyl 2-amino-2-methylpropanethioate;hydrochloride?
The canonical SMILES for S-propyl 2-amino-2-methylpropanethioate;hydrochloride is CCCSC(=O)C(C)(C)N.Cl.
What is the InChIKey of S-propyl 2-amino-2-methylpropanethioate;hydrochloride?
The InChIKey is ZSQBLNBXGOVMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS.ClH/c1-4-5-10-6(9)7(2,3)8;/h4-5,8H2,1-3H3;1H.
What are the key properties of S-propyl 2-amino-2-methylpropanethioate;hydrochloride?
S-propyl 2-amino-2-methylpropanethioate;hydrochloride has a molecular weight of 197.73 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 2-amino-2-methylpropanethioate;hydrochloride is sourced from PubChem (CID 140881808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).