6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one

C14H22OS — CID 87189391

IUPAC6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one
SMILESCC1(S)CCCC(C2CC3CCC2C3)C1=O
InChIInChI=1S/C14H22OS/c1-14(16)6-2-3-11(13(14)15)12-8-9-4-5-10(12)7-9/h9-12,16H,2-8H2,1H3
InChIKeyGVBRFEMLYQEZNR-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.48
Rot. Bonds1

About 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one

6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one (PubChem CID 87189391) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one
PubChem CID87189391
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one
SMILESCC1(S)CCCC(C2CC3CCC2C3)C1=O
InChIInChI=1S/C14H22OS/c1-14(16)6-2-3-11(13(14)15)12-8-9-4-5-10(12)7-9/h9-12,16H,2-8H2,1H3
InChIKeyGVBRFEMLYQEZNR-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 173027760
4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one
CID 130494383
trans-(1R,3S)-3-(2-bicyclo[2.2.1]heptanyl)-2,2-dimethylcyclopropan-1-amine
CID 178199728
1-[2-(2-bicyclo[2.2.1]heptanyl)-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 114247026
6-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2,2-dimethylcyclohexan-1-one
CID 79852288
(1S,4R,5R,8S)-5,13-dimethyltricyclo[6.5.1.14,10]pentadecane
CID 58625736
(2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one
CID 124746923
tetracyclo[6.2.1.02,5.04,6]undecane
CID 143721490
2-(2-bicyclo[2.2.1]heptanyl)-4,4-dimethyl-1H-imidazol-5-one
CID 106953288
(5S)-2-methylbicyclo[3.2.1]octane
CID 154516111
tricyclo[4.2.1.03,7]nonane;tricyclo[6.2.1.01,5]undecane
CID 144554532
3-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylcyclopentan-1-one
CID 116538621

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one (CID 87189391) is 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one is CC1(S)CCCC(C2CC3CCC2C3)C1=O.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one?
The InChIKey is GVBRFEMLYQEZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-14(16)6-2-3-11(13(14)15)12-8-9-4-5-10(12)7-9/h9-12,16H,2-8H2,1H3.
What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one?
6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one has a molecular weight of 238.40 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one is sourced from PubChem (CID 87189391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).