[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C15H22ClN2O3S2+ — CID 11930205

IUPAC[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1
InChIInChI=1S/C15H21ClN2O3S2/c1-18(7-11-3-5-12(22-2)6-4-11)8-15(19)17-14-10-23(20,21)9-13(14)16/h3-6,13-14H,7-10H2,1-2H3,(H,17,19)/p+1/t13-,14+/m0/s1
InChIKeyITWDICMZVYVBRN-UONOGXRCSA-O
MW377.94 g/mol
LogP-0.06
Rot. Bonds6

About [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 11930205) has the molecular formula C15H22ClN2O3S2+ and a molecular weight of 377.94 g/mol. Its IUPAC name is [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID11930205
Molecular FormulaC15H22ClN2O3S2+
Molecular Weight377.94 g/mol
Exact Mass377.08
IUPAC Name[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1
InChIInChI=1S/C15H21ClN2O3S2/c1-18(7-11-3-5-12(22-2)6-4-11)8-15(19)17-14-10-23(20,21)9-13(14)16/h3-6,13-14H,7-10H2,1-2H3,(H,17,19)/p+1/t13-,14+/m0/s1
InChIKeyITWDICMZVYVBRN-UONOGXRCSA-O
XLogP-0.06
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 11930205) is [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1.
What is the InChIKey of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is ITWDICMZVYVBRN-UONOGXRCSA-O. The full InChI is InChI=1S/C15H21ClN2O3S2/c1-18(7-11-3-5-12(22-2)6-4-11)8-15(19)17-14-10-23(20,21)9-13(14)16/h3-6,13-14H,7-10H2,1-2H3,(H,17,19)/p+1/t13-,14+/m0/s1.
What are the key properties of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 377.94 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 11930205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).