(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride

C14H18ClN3OS — CID 90666276

IUPAC(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride
SMILESCc1ccc(SCC(=O)[C@@H](N)Cc2cnc[nH]2)cc1.Cl
InChIInChI=1S/C14H17N3OS.ClH/c1-10-2-4-12(5-3-10)19-8-14(18)13(15)6-11-7-16-9-17-11;/h2-5,7,9,13H,6,8,15H2,1H3,(H,16,17);1H/t13-;/m0./s1
InChIKeyBAZYDRCYIXFGTR-ZOWNYOTGSA-N
MW311.84 g/mol
LogP2.37
Rot. Bonds6

About (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride (PubChem CID 90666276) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride
PubChem CID90666276
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride
SMILESCc1ccc(SCC(=O)[C@@H](N)Cc2cnc[nH]2)cc1.Cl
InChIInChI=1S/C14H17N3OS.ClH/c1-10-2-4-12(5-3-10)19-8-14(18)13(15)6-11-7-16-9-17-11;/h2-5,7,9,13H,6,8,15H2,1H3,(H,16,17);1H/t13-;/m0./s1
InChIKeyBAZYDRCYIXFGTR-ZOWNYOTGSA-N
XLogP2.37
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride?
The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride (CID 90666276) is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride is Cc1ccc(SCC(=O)[C@@H](N)Cc2cnc[nH]2)cc1.Cl.
What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride?
The InChIKey is BAZYDRCYIXFGTR-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H17N3OS.ClH/c1-10-2-4-12(5-3-10)19-8-14(18)13(15)6-11-7-16-9-17-11;/h2-5,7,9,13H,6,8,15H2,1H3,(H,16,17);1H/t13-;/m0./s1.
What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride?
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride has a molecular weight of 311.84 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one;hydrochloride is sourced from PubChem (CID 90666276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).