4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole

C9H10N2S — CID 142147616

IUPAC4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole
SMILESCC1=CC=C(c2csnn2)CC1
InChIInChI=1S/C9H10N2S/c1-7-2-4-8(5-3-7)9-6-12-11-10-9/h2,4,6H,3,5H2,1H3
InChIKeyAOVNQSTYIWOCJK-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.66
Rot. Bonds1

About 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole

4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole (PubChem CID 142147616) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole.

Molecular Properties

Compound Name4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole
PubChem CID142147616
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole
SMILESCC1=CC=C(c2csnn2)CC1
InChIInChI=1S/C9H10N2S/c1-7-2-4-8(5-3-7)9-6-12-11-10-9/h2,4,6H,3,5H2,1H3
InChIKeyAOVNQSTYIWOCJK-UHFFFAOYSA-N
XLogP2.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole?
The IUPAC name of 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole (CID 142147616) is 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole.
What is the SMILES notation for 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole?
The canonical SMILES for 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole is CC1=CC=C(c2csnn2)CC1.
What is the InChIKey of 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole?
The InChIKey is AOVNQSTYIWOCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-7-2-4-8(5-3-7)9-6-12-11-10-9/h2,4,6H,3,5H2,1H3.
What are the key properties of 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole?
4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole has a molecular weight of 178.26 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexa-1,3-dien-1-yl)thiadiazole is sourced from PubChem (CID 142147616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).