2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole

C9H14N2S — CID 118243965

IUPAC2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole
SMILESCc1c2c(nn1C)SCCCC2
InChIInChI=1S/C9H14N2S/c1-7-8-5-3-4-6-12-9(8)10-11(7)2/h3-6H2,1-2H3
InChIKeyVCIOJAMQFYFOQV-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.16
Rot. Bonds

About 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole

2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole (PubChem CID 118243965) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole.

Molecular Properties

Compound Name2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole
PubChem CID118243965
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole
SMILESCc1c2c(nn1C)SCCCC2
InChIInChI=1S/C9H14N2S/c1-7-8-5-3-4-6-12-9(8)10-11(7)2/h3-6H2,1-2H3
InChIKeyVCIOJAMQFYFOQV-UHFFFAOYSA-N
XLogP2.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole?
The IUPAC name of 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole (CID 118243965) is 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole.
What is the SMILES notation for 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole?
The canonical SMILES for 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole is Cc1c2c(nn1C)SCCCC2.
What is the InChIKey of 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole?
The InChIKey is VCIOJAMQFYFOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7-8-5-3-4-6-12-9(8)10-11(7)2/h3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole?
2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole has a molecular weight of 182.29 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4,5,6,7-tetrahydrothiepino[2,3-c]pyrazole is sourced from PubChem (CID 118243965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).