2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole

C6H9ClN2S2 — CID 80606639

IUPAC2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole
SMILESCC(C)SCc1nnc(Cl)s1
InChIInChI=1S/C6H9ClN2S2/c1-4(2)10-3-5-8-9-6(7)11-5/h4H,3H2,1-2H3
InChIKeyMXJHBCQULIZGDV-UHFFFAOYSA-N
MW208.74 g/mol
LogP2.83
Rot. Bonds3

About 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole

2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 80606639) has the molecular formula C6H9ClN2S2 and a molecular weight of 208.74 g/mol. Its IUPAC name is 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID80606639
Molecular FormulaC6H9ClN2S2
Molecular Weight208.74 g/mol
Exact Mass207.99
IUPAC Name2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole
SMILESCC(C)SCc1nnc(Cl)s1
InChIInChI=1S/C6H9ClN2S2/c1-4(2)10-3-5-8-9-6(7)11-5/h4H,3H2,1-2H3
InChIKeyMXJHBCQULIZGDV-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole (CID 80606639) is 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole is CC(C)SCc1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is MXJHBCQULIZGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S2/c1-4(2)10-3-5-8-9-6(7)11-5/h4H,3H2,1-2H3.
What are the key properties of 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole?
2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 208.74 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(propan-2-ylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 80606639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).