(5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride

C17H21ClN4O6S2 — CID 87530078

IUPAC(5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride
SMILESC[C@]1(CS(=O)(=O)Cl)NC(=O)NC1=O.C[C@]1(CSCc2ccccc2)NC(=O)NC1=O
InChIInChI=1S/C12H14N2O2S.C5H7ClN2O4S/c1-12(10(15)13-11(16)14-12)8-17-7-9-5-3-2-4-6-9;1-5(2-13(6,11)12)3(9)7-4(10)8-5/h2-6H,7-8H2,1H3,(H2,13,14,15,16);2H2,1H3,(H2,7,8,9,10)/t12-;5-/m11/s1
InChIKeyMXBPKCDCMFRWPS-AVJNFUFQSA-N
MW476.96 g/mol
LogP0.67
Rot. Bonds6

About (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride

(5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride (PubChem CID 87530078) has the molecular formula C17H21ClN4O6S2 and a molecular weight of 476.96 g/mol. Its IUPAC name is (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name(5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride
PubChem CID87530078
Molecular FormulaC17H21ClN4O6S2
Molecular Weight476.96 g/mol
Exact Mass476.06
IUPAC Name(5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride
SMILESC[C@]1(CS(=O)(=O)Cl)NC(=O)NC1=O.C[C@]1(CSCc2ccccc2)NC(=O)NC1=O
InChIInChI=1S/C12H14N2O2S.C5H7ClN2O4S/c1-12(10(15)13-11(16)14-12)8-17-7-9-5-3-2-4-6-9;1-5(2-13(6,11)12)3(9)7-4(10)8-5/h2-6H,7-8H2,1H3,(H2,13,14,15,16);2H2,1H3,(H2,7,8,9,10)/t12-;5-/m11/s1
InChIKeyMXBPKCDCMFRWPS-AVJNFUFQSA-N
XLogP0.67
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride?
The IUPAC name of (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride (CID 87530078) is (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride.
What is the SMILES notation for (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride?
The canonical SMILES for (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride is C[C@]1(CS(=O)(=O)Cl)NC(=O)NC1=O.C[C@]1(CSCc2ccccc2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride?
The InChIKey is MXBPKCDCMFRWPS-AVJNFUFQSA-N. The full InChI is InChI=1S/C12H14N2O2S.C5H7ClN2O4S/c1-12(10(15)13-11(16)14-12)8-17-7-9-5-3-2-4-6-9;1-5(2-13(6,11)12)3(9)7-4(10)8-5/h2-6H,7-8H2,1H3,(H2,13,14,15,16);2H2,1H3,(H2,7,8,9,10)/t12-;5-/m11/s1.
What are the key properties of (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride?
(5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride has a molecular weight of 476.96 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(benzylsulfanylmethyl)-5-methylimidazolidine-2,4-dione;[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methanesulfonyl chloride is sourced from PubChem (CID 87530078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).