5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one

C15H16N4OS — CID 736769

IUPAC5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Sc2nnnn2-c2ccccc2)C1
InChIInChI=1S/C15H16N4OS/c1-15(2)9-12(20)8-13(10-15)21-14-16-17-18-19(14)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3
InChIKeyPEAKDOWXLXGBAK-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.03
Rot. Bonds3

About 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one

5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one (PubChem CID 736769) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one
PubChem CID736769
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Sc2nnnn2-c2ccccc2)C1
InChIInChI=1S/C15H16N4OS/c1-15(2)9-12(20)8-13(10-15)21-14-16-17-18-19(14)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3
InChIKeyPEAKDOWXLXGBAK-UHFFFAOYSA-N
XLogP3.03
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one (CID 736769) is 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Sc2nnnn2-c2ccccc2)C1.
What is the InChIKey of 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one?
The InChIKey is PEAKDOWXLXGBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-15(2)9-12(20)8-13(10-15)21-14-16-17-18-19(14)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one?
5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one has a molecular weight of 300.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 736769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).