5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile

C17H17NO2S — CID 14224884

IUPAC5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile
SMILESCC12C=C(S(=O)(=O)c3ccccc3)CC1(C)C(C#N)=CC2
InChIInChI=1S/C17H17NO2S/c1-16-9-8-13(12-18)17(16,2)11-15(10-16)21(19,20)14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3
InChIKeyKQMHWRPOYAKHED-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.61
Rot. Bonds2

About 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile

5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile (PubChem CID 14224884) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile
PubChem CID14224884
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile
SMILESCC12C=C(S(=O)(=O)c3ccccc3)CC1(C)C(C#N)=CC2
InChIInChI=1S/C17H17NO2S/c1-16-9-8-13(12-18)17(16,2)11-15(10-16)21(19,20)14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3
InChIKeyKQMHWRPOYAKHED-UHFFFAOYSA-N
XLogP3.61
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8,11-bis(benzenesulfonyl)tricyclo[4.3.3.01,6]dodeca-7,11-diene
CID 15741680
2-(benzenesulfonyl)propanedinitrile;propanedinitrile
CID 91131130
(2,3,3-trimethylcyclopropen-1-yl)sulfonylbenzene
CID 15082335
cyclopenten-1-ylsulfonylbenzene
CID 580522
benzenesulfonylbenzene;formonitrile
CID 174749173
2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
CID 56695634
(3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
CID 1215023
benzenesulfonylbenzene;ethane;methanol
CID 123145310
(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 146237007
1-(benzenesulfonyl)cyclohepta-1,3,5-triene
CID 15499467
2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene
CID 22298015
4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
CID 15290116

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile?
The IUPAC name of 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile (CID 14224884) is 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile.
What is the SMILES notation for 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile?
The canonical SMILES for 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile is CC12C=C(S(=O)(=O)c3ccccc3)CC1(C)C(C#N)=CC2.
What is the InChIKey of 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile?
The InChIKey is KQMHWRPOYAKHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-16-9-8-13(12-18)17(16,2)11-15(10-16)21(19,20)14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile?
5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile has a molecular weight of 299.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3a,6a-dimethyl-3,6-dihydropentalene-1-carbonitrile is sourced from PubChem (CID 14224884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).