2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole

C12H12N2O2S3 — CID 3633311

IUPAC2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCC=CS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H12N2O2S3/c1-10-13-14-12(18-10)17-8-5-9-19(15,16)11-6-3-2-4-7-11/h2-7,9H,8H2,1H3
InChIKeyKMBXVBVQLBQPKO-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.93
Rot. Bonds5

About 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 3633311) has the molecular formula C12H12N2O2S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID3633311
Molecular FormulaC12H12N2O2S3
Molecular Weight312.44 g/mol
Exact Mass312.01
IUPAC Name2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCC=CS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H12N2O2S3/c1-10-13-14-12(18-10)17-8-5-9-19(15,16)11-6-3-2-4-7-11/h2-7,9H,8H2,1H3
InChIKeyKMBXVBVQLBQPKO-UHFFFAOYSA-N
XLogP2.93
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}benzenesulfonamide
CID 1939841
N-{5-[(phenylsulfanyl)methyl]-1,3,4-thiadiazol-2-yl}methanesulfonamide
CID 6459199
N-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 87198521
2-(Benzenesulfinyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 141336300
2-Methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole
CID 79325985
2-Ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
CID 51114214
2-[(2,5-Difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 100675872
2,4-difluoro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}benzenesulfonamide
CID 129610772
2-[4-(Difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole
CID 133424770
2-[4-(Difluoromethylsulfonyl)phenyl]sulfanyl-5-ethylsulfanyl-1,3,4-thiadiazole
CID 133425696
2-Cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
CID 133428485
5-[(Benzenesulfonyl)methyl]-1,3,4-thiadiazol-2-amine
CID 13572970

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 3633311) is 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SCC=CS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is KMBXVBVQLBQPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S3/c1-10-13-14-12(18-10)17-8-5-9-19(15,16)11-6-3-2-4-7-11/h2-7,9H,8H2,1H3.
What are the key properties of 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 312.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 3633311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).