5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile

C9H5N3S2 — CID 101081953

IUPAC5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile
SMILESN#Cc1nnc(Sc2ccccc2)s1
InChIInChI=1S/C9H5N3S2/c10-6-8-11-12-9(14-8)13-7-4-2-1-3-5-7/h1-5H
InChIKeyYQPONTWSBDKSSL-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.56
Rot. Bonds2

About 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile

5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 101081953) has the molecular formula C9H5N3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile
PubChem CID101081953
Molecular FormulaC9H5N3S2
Molecular Weight219.29 g/mol
Exact Mass218.99
IUPAC Name5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile
SMILESN#Cc1nnc(Sc2ccccc2)s1
InChIInChI=1S/C9H5N3S2/c10-6-8-11-12-9(14-8)13-7-4-2-1-3-5-7/h1-5H
InChIKeyYQPONTWSBDKSSL-UHFFFAOYSA-N
XLogP2.56
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Benzenesulfinyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 141336300
2-Methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole
CID 79325985
5-Phenylsulfanylthiatriazole
CID 85827157
2-[(2-Fluorophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
CID 71681381
2-Chloro-5-[(2-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607063
2-Chloro-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607380
2-Chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607381
2-Chloro-5-[(2,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607484
2-Chloro-5-[(3-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607594
2-Chloro-5-[(2,5-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607693
2-Methyl-5-phenylsulfanyl-1,3,4-thiadiazole
CID 101799786
Methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene
CID 159886184

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile (CID 101081953) is 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile is N#Cc1nnc(Sc2ccccc2)s1.
What is the InChIKey of 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is YQPONTWSBDKSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3S2/c10-6-8-11-12-9(14-8)13-7-4-2-1-3-5-7/h1-5H.
What are the key properties of 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile?
5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 101081953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).