methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate

C14H17NO4S3 — CID 7174131

IUPACmethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO4S3/c1-19-13(16)11-4-2-10(3-5-11)8-21-14(20)15-12-6-7-22(17,18)9-12/h2-5,12H,6-9H2,1H3,(H,15,20)/t12-/m1/s1
InChIKeyAISGUKMKDYJASN-GFCCVEGCSA-N
MW359.49 g/mol
LogP1.77
Rot. Bonds4

About methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate

methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate (PubChem CID 7174131) has the molecular formula C14H17NO4S3 and a molecular weight of 359.49 g/mol. Its IUPAC name is methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate
PubChem CID7174131
Molecular FormulaC14H17NO4S3
Molecular Weight359.49 g/mol
Exact Mass359.03
IUPAC Namemethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO4S3/c1-19-13(16)11-4-2-10(3-5-11)8-21-14(20)15-12-6-7-22(17,18)9-12/h2-5,12H,6-9H2,1H3,(H,15,20)/t12-/m1/s1
InChIKeyAISGUKMKDYJASN-GFCCVEGCSA-N
XLogP1.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109237228
octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 3347206
(2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 3402483

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate (CID 7174131) is methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate is COC(=O)c1ccc(CSC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate?
The InChIKey is AISGUKMKDYJASN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO4S3/c1-19-13(16)11-4-2-10(3-5-11)8-21-14(20)15-12-6-7-22(17,18)9-12/h2-5,12H,6-9H2,1H3,(H,15,20)/t12-/m1/s1.
What are the key properties of methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate?
methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate has a molecular weight of 359.49 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate is sourced from PubChem (CID 7174131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).