4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole

C16H13ClN2S2 — CID 2739138

IUPAC4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole
SMILESClc1ccc(CSCc2ccc(-c3csnn3)cc2)cc1
InChIInChI=1S/C16H13ClN2S2/c17-15-7-3-13(4-8-15)10-20-9-12-1-5-14(6-2-12)16-11-21-19-18-16/h1-8,11H,9-10H2
InChIKeyARBHPERBBQMIAS-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.29
Rot. Bonds5

About 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole

4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole (PubChem CID 2739138) has the molecular formula C16H13ClN2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole
PubChem CID2739138
Molecular FormulaC16H13ClN2S2
Molecular Weight332.88 g/mol
Exact Mass332.02
IUPAC Name4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole
SMILESClc1ccc(CSCc2ccc(-c3csnn3)cc2)cc1
InChIInChI=1S/C16H13ClN2S2/c17-15-7-3-13(4-8-15)10-20-9-12-1-5-14(6-2-12)16-11-21-19-18-16/h1-8,11H,9-10H2
InChIKeyARBHPERBBQMIAS-UHFFFAOYSA-N
XLogP5.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.88
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethoxy-sulfanylidene-[[4-(thiadiazol-4-yl)phenyl]methylsulfanyl]-lambda5-phosphane
CID 2796809
2-chloro-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazole
CID 114790152
4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole
CID 2739508
2-[(4-chlorophenyl)sulfonyl-[[4-(thiadiazol-4-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075505
4-[4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole
CID 57456496
3-(4-bromophenyl)-6-[(4-chlorophenyl)methylsulfanyl]pyridazine
CID 43936867
2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
CID 114790369
4-[4-[(E)-prop-1-enyl]phenyl]thiadiazole
CID 101480150
3,6-bis(4-chlorophenyl)pyridazine
CID 11197367
[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]hydrazine
CID 114791897
2-[(4-chlorophenyl)methylsulfanylmethyl]pyridine
CID 78836425
2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371373

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole?
The IUPAC name of 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole (CID 2739138) is 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole is Clc1ccc(CSCc2ccc(-c3csnn3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole?
The InChIKey is ARBHPERBBQMIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S2/c17-15-7-3-13(4-8-15)10-20-9-12-1-5-14(6-2-12)16-11-21-19-18-16/h1-8,11H,9-10H2.
What are the key properties of 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole?
4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole has a molecular weight of 332.88 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]thiadiazole is sourced from PubChem (CID 2739138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).