2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid

C12H18N2O4S3 — CID 43906946

IUPAC2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nnc(SC(C(=O)O)C(C)C)s1)C(=O)O
InChIInChI=1S/C12H18N2O4S3/c1-5(2)7(9(15)16)19-11-13-14-12(21-11)20-8(6(3)4)10(17)18/h5-8H,1-4H3,(H,15,16)(H,17,18)
InChIKeyKHLUKAWVXBWZTF-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.94
Rot. Bonds8

About 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid

2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid (PubChem CID 43906946) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid
PubChem CID43906946
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nnc(SC(C(=O)O)C(C)C)s1)C(=O)O
InChIInChI=1S/C12H18N2O4S3/c1-5(2)7(9(15)16)19-11-13-14-12(21-11)20-8(6(3)4)10(17)18/h5-8H,1-4H3,(H,15,16)(H,17,18)
InChIKeyKHLUKAWVXBWZTF-UHFFFAOYSA-N
XLogP2.94
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid (CID 43906946) is 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1nnc(SC(C(=O)O)C(C)C)s1)C(=O)O.
What is the InChIKey of 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid?
The InChIKey is KHLUKAWVXBWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-5(2)7(9(15)16)19-11-13-14-12(21-11)20-8(6(3)4)10(17)18/h5-8H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid?
2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid has a molecular weight of 350.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-carboxy-2-methylpropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 43906946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).