2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol

C7H12N2OS — CID 131227000

IUPAC2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol
SMILESCCC(CO)Cc1cnsn1
InChIInChI=1S/C7H12N2OS/c1-2-6(5-10)3-7-4-8-11-9-7/h4,6,10H,2-3,5H2,1H3
InChIKeyFFVRNGAGCHGPFN-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.10
Rot. Bonds4

About 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol

2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol (PubChem CID 131227000) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol.

Molecular Properties

Compound Name2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol
PubChem CID131227000
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol
SMILESCCC(CO)Cc1cnsn1
InChIInChI=1S/C7H12N2OS/c1-2-6(5-10)3-7-4-8-11-9-7/h4,6,10H,2-3,5H2,1H3
InChIKeyFFVRNGAGCHGPFN-UHFFFAOYSA-N
XLogP1.10
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol?
The IUPAC name of 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol (CID 131227000) is 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol.
What is the SMILES notation for 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol?
The canonical SMILES for 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol is CCC(CO)Cc1cnsn1.
What is the InChIKey of 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol?
The InChIKey is FFVRNGAGCHGPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-6(5-10)3-7-4-8-11-9-7/h4,6,10H,2-3,5H2,1H3.
What are the key properties of 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol?
2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol has a molecular weight of 172.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol is sourced from PubChem (CID 131227000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).