4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol

C7H12N2S2 — CID 139318247

IUPAC4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol
SMILESCC(CCCS)c1cnsn1
InChIInChI=1S/C7H12N2S2/c1-6(3-2-4-10)7-5-8-11-9-7/h5-6,10H,2-4H2,1H3
InChIKeyKWKZXFJIJAVERN-UHFFFAOYSA-N
MW188.32 g/mol
LogP2.35
Rot. Bonds4

About 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol

4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol (PubChem CID 139318247) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol.

Molecular Properties

Compound Name4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol
PubChem CID139318247
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol
SMILESCC(CCCS)c1cnsn1
InChIInChI=1S/C7H12N2S2/c1-6(3-2-4-10)7-5-8-11-9-7/h5-6,10H,2-4H2,1H3
InChIKeyKWKZXFJIJAVERN-UHFFFAOYSA-N
XLogP2.35
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol?
The IUPAC name of 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol (CID 139318247) is 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol.
What is the SMILES notation for 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol?
The canonical SMILES for 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol is CC(CCCS)c1cnsn1.
What is the InChIKey of 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol?
The InChIKey is KWKZXFJIJAVERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2/c1-6(3-2-4-10)7-5-8-11-9-7/h5-6,10H,2-4H2,1H3.
What are the key properties of 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol?
4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol has a molecular weight of 188.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,5-thiadiazol-3-yl)pentane-1-thiol is sourced from PubChem (CID 139318247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).