2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid

C7H9ClN2O2S2 — CID 105353409

IUPAC2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1nnc(Cl)s1)C(=O)O
InChIInChI=1S/C7H9ClN2O2S2/c1-2-4(6(11)12)13-3-5-9-10-7(8)14-5/h4H,2-3H2,1H3,(H,11,12)
InChIKeyPIXSOONPEQCCSA-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.29
Rot. Bonds5

About 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid

2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid (PubChem CID 105353409) has the molecular formula C7H9ClN2O2S2 and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid
PubChem CID105353409
Molecular FormulaC7H9ClN2O2S2
Molecular Weight252.75 g/mol
Exact Mass251.98
IUPAC Name2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1nnc(Cl)s1)C(=O)O
InChIInChI=1S/C7H9ClN2O2S2/c1-2-4(6(11)12)13-3-5-9-10-7(8)14-5/h4H,2-3H2,1H3,(H,11,12)
InChIKeyPIXSOONPEQCCSA-UHFFFAOYSA-N
XLogP2.29
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
CID 105352899
(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid
CID 107773260
2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
CID 105352893
2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propan-1-amine
CID 80607060
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
CID 105352747
2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid
CID 105352983
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
CID 105352841
2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
CID 105353154
2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
CID 105353197

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid (CID 105353409) is 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid is CCC(SCc1nnc(Cl)s1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is PIXSOONPEQCCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S2/c1-2-4(6(11)12)13-3-5-9-10-7(8)14-5/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid?
2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 252.75 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).