benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

C13H17NO2S3 — CID 2896577

IUPACbenzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C(=S)SCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO2S3/c1-14(12-7-8-19(15,16)10-12)13(17)18-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyRFOHULBKLUMYCL-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.32
Rot. Bonds3

About benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (PubChem CID 2896577) has the molecular formula C13H17NO2S3 and a molecular weight of 315.48 g/mol. Its IUPAC name is benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.

Molecular Properties

Compound Namebenzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
PubChem CID2896577
Molecular FormulaC13H17NO2S3
Molecular Weight315.48 g/mol
Exact Mass315.04
IUPAC Namebenzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C(=S)SCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO2S3/c1-14(12-7-8-19(15,16)10-12)13(17)18-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyRFOHULBKLUMYCL-UHFFFAOYSA-N
XLogP2.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide
CID 73053482
N,N-Dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine
CID 73053501
1-(2-[(4-Methylbenzyl)sulfonyl]ethyl)pyrrolidine
CID 73053502
1-Methyl-1-{2-[(4-methylbenzyl)sulfonyl]ethyl}pyrrolidinium iodide
CID 73053503
1-{2-[(3-Fluorobenzyl)sulfonyl]ethyl}pyrrolidine
CID 73053531
2-[(4-fluorophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 73053532
1-[2-[(4-Fluorophenyl)methylsulfonyl]ethyl]pyrrolidine
CID 73053534
1-{3-[(4-Methylbenzyl)sulfonyl]propyl}-pyrrolidine
CID 73053511
2-[(3-fluorophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 73053528
1-Methyl-1-{3-[(4-methylbenzyl)sulfonyl]propyl}pyrrolidinium iodide
CID 73053552
3-{Butyl[(4-methylphenyl)sulfonyl]amino}thiolane-1,1-dione
CID 2857218
N,N-dimethyl-3-[(4-methylphenyl)methylsulfonyl]propan-1-amine
CID 76321251

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The IUPAC name of benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (CID 2896577) is benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.
What is the SMILES notation for benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The canonical SMILES for benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is CN(C(=S)SCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The InChIKey is RFOHULBKLUMYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S3/c1-14(12-7-8-19(15,16)10-12)13(17)18-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate has a molecular weight of 315.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is sourced from PubChem (CID 2896577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).