S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate

C11H13NO3S2 — CID 88768451

IUPACS-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate
SMILESC=CCSC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO3S2/c1-3-8-16-11(13)12-17(14,15)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,12,13)
InChIKeySAFSXMDPWQEWTH-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.31
Rot. Bonds4

About S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate

S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate (PubChem CID 88768451) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate.

Molecular Properties

Compound NameS-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate
PubChem CID88768451
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC NameS-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate
SMILESC=CCSC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO3S2/c1-3-8-16-11(13)12-17(14,15)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,12,13)
InChIKeySAFSXMDPWQEWTH-UHFFFAOYSA-N
XLogP2.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
CID 4628428
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302
triethyl-[(4-methylphenyl)sulfonylcarbamoyl]phosphanium
CID 134977826
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
1-[(1-but-3-enylcyclopentyl)methyl]-3-(4-methylphenyl)sulfonylurea
CID 102483434
1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
CID 5153632
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
1-[(4-methylphenyl)sulfonylamino]ethenyl (1Z)-N-aminomethanimidothioate
CID 87092200
N-(4-methylphenyl)sulfonyl-2-pent-4-enylcyclopentane-1-carboxamide
CID 177217614
3-[(4-methylphenyl)sulfonylamino]-N,N-bis(prop-2-enyl)propanamide
CID 17154050

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate?
The IUPAC name of S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate (CID 88768451) is S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate.
What is the SMILES notation for S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate?
The canonical SMILES for S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate is C=CCSC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate?
The InChIKey is SAFSXMDPWQEWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-3-8-16-11(13)12-17(14,15)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,12,13).
What are the key properties of S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate?
S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate has a molecular weight of 271.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate is sourced from PubChem (CID 88768451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).