7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one

C19H27BrOS — CID 16752898

IUPAC7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
SMILESC=C1CCC2C(=O)C(CC3=C(Br)CCCC3)(SC)C1C2(C)C
InChIInChI=1S/C19H27BrOS/c1-12-9-10-14-17(21)19(22-4,16(12)18(14,2)3)11-13-7-5-6-8-15(13)20/h14,16H,1,5-11H2,2-4H3
InChIKeyUUWAIMRTQHEBFJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP5.89
Rot. Bonds3

About 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one

7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one (PubChem CID 16752898) has the molecular formula C19H27BrOS and a molecular weight of 383.40 g/mol. Its IUPAC name is 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
PubChem CID16752898
Molecular FormulaC19H27BrOS
Molecular Weight383.40 g/mol
Exact Mass382.10
IUPAC Name7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
SMILESC=C1CCC2C(=O)C(CC3=C(Br)CCCC3)(SC)C1C2(C)C
InChIInChI=1S/C19H27BrOS/c1-12-9-10-14-17(21)19(22-4,16(12)18(14,2)3)11-13-7-5-6-8-15(13)20/h14,16H,1,5-11H2,2-4H3
InChIKeyUUWAIMRTQHEBFJ-UHFFFAOYSA-N
XLogP5.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
CID 16752846
1-bromo-2-(bromomethyl)cycloheptene
CID 14967688
2-[(2-bromocyclopenten-1-yl)methyl]-2-prop-2-enylcyclohexane-1,3-dione
CID 10470685
(1S,2S,6R)-1-ethyl-1,2,6-trimethyl-3-methylidenecyclohexane
CID 157314245
1-methyl-2-methylidenecyclobutane
CID 20800914
1-methylidene-2-methylsulfanylcyclopentane
CID 143132028
(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal
CID 144949863
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
4,12,12-trimethyl-9-methylidenetricyclo[8.2.0.04,6]dodecan-5-one
CID 14697674
(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
CID 14321803
8-(2-ethylbutyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 153391734
(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
CID 45378682

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one?
The IUPAC name of 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one (CID 16752898) is 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one.
What is the SMILES notation for 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one?
The canonical SMILES for 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one is C=C1CCC2C(=O)C(CC3=C(Br)CCCC3)(SC)C1C2(C)C.
What is the InChIKey of 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one?
The InChIKey is UUWAIMRTQHEBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrOS/c1-12-9-10-14-17(21)19(22-4,16(12)18(14,2)3)11-13-7-5-6-8-15(13)20/h14,16H,1,5-11H2,2-4H3.
What are the key properties of 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one?
7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one has a molecular weight of 383.40 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromocyclohexen-1-yl)methyl]-8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 16752898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).