5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole

C8H13ClN2S2 — CID 103706153

IUPAC5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole
SMILESCC(C)C(C)SCc1nnsc1Cl
InChIInChI=1S/C8H13ClN2S2/c1-5(2)6(3)12-4-7-8(9)13-11-10-7/h5-6H,4H2,1-3H3
InChIKeyNKSKGMYTTQWBAD-UHFFFAOYSA-N
MW236.79 g/mol
LogP3.47
Rot. Bonds4

About 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole

5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole (PubChem CID 103706153) has the molecular formula C8H13ClN2S2 and a molecular weight of 236.79 g/mol. Its IUPAC name is 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole.

Molecular Properties

Compound Name5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole
PubChem CID103706153
Molecular FormulaC8H13ClN2S2
Molecular Weight236.79 g/mol
Exact Mass236.02
IUPAC Name5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole
SMILESCC(C)C(C)SCc1nnsc1Cl
InChIInChI=1S/C8H13ClN2S2/c1-5(2)6(3)12-4-7-8(9)13-11-10-7/h5-6H,4H2,1-3H3
InChIKeyNKSKGMYTTQWBAD-UHFFFAOYSA-N
XLogP3.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.79
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole?
The IUPAC name of 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole (CID 103706153) is 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole.
What is the SMILES notation for 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole?
The canonical SMILES for 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole is CC(C)C(C)SCc1nnsc1Cl.
What is the InChIKey of 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole?
The InChIKey is NKSKGMYTTQWBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2S2/c1-5(2)6(3)12-4-7-8(9)13-11-10-7/h5-6H,4H2,1-3H3.
What are the key properties of 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole?
5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole has a molecular weight of 236.79 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole is sourced from PubChem (CID 103706153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).