2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid

C11H16N2O2S2 — CID 63097731

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid
SMILESCc1nnc(SC2CCCCCC2C(=O)O)s1
InChIInChI=1S/C11H16N2O2S2/c1-7-12-13-11(16-7)17-9-6-4-2-3-5-8(9)10(14)15/h8-9H,2-6H2,1H3,(H,14,15)
InChIKeyYMMSOVBZYKKDRU-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.97
Rot. Bonds3

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid (PubChem CID 63097731) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid
PubChem CID63097731
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid
SMILESCc1nnc(SC2CCCCCC2C(=O)O)s1
InChIInChI=1S/C11H16N2O2S2/c1-7-12-13-11(16-7)17-9-6-4-2-3-5-8(9)10(14)15/h8-9H,2-6H2,1H3,(H,14,15)
InChIKeyYMMSOVBZYKKDRU-UHFFFAOYSA-N
XLogP2.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid (CID 63097731) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid is Cc1nnc(SC2CCCCCC2C(=O)O)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid?
The InChIKey is YMMSOVBZYKKDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-7-12-13-11(16-7)17-9-6-4-2-3-5-8(9)10(14)15/h8-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid has a molecular weight of 272.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63097731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).