3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid

C11H9ClN2O2S2 — CID 102670346

IUPAC3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid
SMILESCc1nsc(SCc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C11H9ClN2O2S2/c1-6-13-11(18-14-6)17-5-8-3-2-7(10(15)16)4-9(8)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyUGYMMYZJZSNKRQ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.49
Rot. Bonds4

About 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid

3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid (PubChem CID 102670346) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid
PubChem CID102670346
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Name3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid
SMILESCc1nsc(SCc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C11H9ClN2O2S2/c1-6-13-11(18-14-6)17-5-8-3-2-7(10(15)16)4-9(8)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyUGYMMYZJZSNKRQ-UHFFFAOYSA-N
XLogP3.49
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 102670334
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 116519698
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 82802855
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
CID 115461043
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 102669160
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 102663412
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326
3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670281

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid (CID 102670346) is 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid is Cc1nsc(SCc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid?
The InChIKey is UGYMMYZJZSNKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/c1-6-13-11(18-14-6)17-5-8-3-2-7(10(15)16)4-9(8)12/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid?
3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid has a molecular weight of 300.79 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102670346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).