2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H20N2O3S3 — CID 23968888

IUPAC2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SS(=O)(=O)c2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H20N2O3S3/c1-3-12-22-19(23)17-15-6-4-5-7-16(15)26-18(17)21-20(22)27-28(24,25)14-10-8-13(2)9-11-14/h3,8-11H,1,4-7,12H2,2H3
InChIKeyVMVRLSFNMWOYSL-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.31
Rot. Bonds5

About 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23968888) has the molecular formula C20H20N2O3S3 and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID23968888
Molecular FormulaC20H20N2O3S3
Molecular Weight432.59 g/mol
Exact Mass432.06
IUPAC Name2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SS(=O)(=O)c2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H20N2O3S3/c1-3-12-22-19(23)17-15-6-4-5-7-16(15)26-18(17)21-20(22)27-28(24,25)14-10-8-13(2)9-11-14/h3,8-11H,1,4-7,12H2,2H3
InChIKeyVMVRLSFNMWOYSL-UHFFFAOYSA-N
XLogP4.31
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1036455
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425815
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2043450
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3367513
4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5125052
2-(2-propan-2-yloxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112783202
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 18230924
N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 3965838
(2R)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 2589893
sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 21238616
6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133416266

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23968888) is 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SS(=O)(=O)c2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VMVRLSFNMWOYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S3/c1-3-12-22-19(23)17-15-6-4-5-7-16(15)26-18(17)21-20(22)27-28(24,25)14-10-8-13(2)9-11-14/h3,8-11H,1,4-7,12H2,2H3.
What are the key properties of 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 432.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23968888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).