3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione

C11H11ClN2OS3 — CID 99800776

IUPAC3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione
SMILESC[C@@H](O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1
InChIInChI=1S/C11H11ClN2OS3/c1-7(15)6-17-10-13-14(11(16)18-10)9-4-2-8(12)3-5-9/h2-5,7,15H,6H2,1H3/t7-/m1/s1
InChIKeyALRYXIRXPPCFTO-SSDOTTSWSA-N
MW318.88 g/mol
LogP3.79
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione

3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione (PubChem CID 99800776) has the molecular formula C11H11ClN2OS3 and a molecular weight of 318.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione
PubChem CID99800776
Molecular FormulaC11H11ClN2OS3
Molecular Weight318.88 g/mol
Exact Mass317.97
IUPAC Name3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione
SMILESC[C@@H](O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1
InChIInChI=1S/C11H11ClN2OS3/c1-7(15)6-17-10-13-14(11(16)18-10)9-4-2-8(12)3-5-9/h2-5,7,15H,6H2,1H3/t7-/m1/s1
InChIKeyALRYXIRXPPCFTO-SSDOTTSWSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2525801
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
N-[(4-chlorophenyl)methyl]-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4648692
4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 3269537
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2525842
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2525846
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4045098
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 43026103
(2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8522819
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 29377542
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 18207019
5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
CID 3971776

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione (CID 99800776) is 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione is C[C@@H](O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione?
The InChIKey is ALRYXIRXPPCFTO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H11ClN2OS3/c1-7(15)6-17-10-13-14(11(16)18-10)9-4-2-8(12)3-5-9/h2-5,7,15H,6H2,1H3/t7-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione?
3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione has a molecular weight of 318.88 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 99800776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).