5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole

C6H9ClN2S2 — CID 127002515

IUPAC5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole
SMILESCC(C)(CCl)Sc1ncns1
InChIInChI=1S/C6H9ClN2S2/c1-6(2,3-7)10-5-8-4-9-11-5/h4H,3H2,1-2H3
InChIKeyCGAGRSOSCKYAER-UHFFFAOYSA-N
MW208.74 g/mol
LogP2.65
Rot. Bonds3

About 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole

5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole (PubChem CID 127002515) has the molecular formula C6H9ClN2S2 and a molecular weight of 208.74 g/mol. Its IUPAC name is 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole
PubChem CID127002515
Molecular FormulaC6H9ClN2S2
Molecular Weight208.74 g/mol
Exact Mass207.99
IUPAC Name5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole
SMILESCC(C)(CCl)Sc1ncns1
InChIInChI=1S/C6H9ClN2S2/c1-6(2,3-7)10-5-8-4-9-11-5/h4H,3H2,1-2H3
InChIKeyCGAGRSOSCKYAER-UHFFFAOYSA-N
XLogP2.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.74
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole?
The IUPAC name of 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole (CID 127002515) is 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole is CC(C)(CCl)Sc1ncns1.
What is the InChIKey of 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole?
The InChIKey is CGAGRSOSCKYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S2/c1-6(2,3-7)10-5-8-4-9-11-5/h4H,3H2,1-2H3.
What are the key properties of 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole?
5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole has a molecular weight of 208.74 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2-methylpropan-2-yl)sulfanyl-1,2,4-thiadiazole is sourced from PubChem (CID 127002515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).