1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane

C12H20OS — CID 12859502

IUPAC1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane
SMILESCC1(C)C(=S=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H20OS/c1-10(2)8-6-7-12(5,9(10)14-13)11(8,3)4/h8H,6-7H2,1-5H3
InChIKeyGYBHAWIAPIFFNJ-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.85
Rot. Bonds

About 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane

1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane (PubChem CID 12859502) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane
PubChem CID12859502
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane
SMILESCC1(C)C(=S=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H20OS/c1-10(2)8-6-7-12(5,9(10)14-13)11(8,3)4/h8H,6-7H2,1-5H3
InChIKeyGYBHAWIAPIFFNJ-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
CID 101383861
CID 101383861
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 7054424
1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 135004145
(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 101383864
CID 135003460
CID 135003460
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
(3Z)-1,7,7-trimethyl-3-[[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]sulfanylmethylidene]bicyclo[2.2.1]heptan-2-one
CID 5473319
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025

Frequently Asked Questions

What is the IUPAC name of 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane?
The IUPAC name of 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane (CID 12859502) is 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane.
What is the SMILES notation for 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane?
The canonical SMILES for 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane is CC1(C)C(=S=O)C2(C)CCC1C2(C)C.
What is the InChIKey of 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane?
The InChIKey is GYBHAWIAPIFFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-10(2)8-6-7-12(5,9(10)14-13)11(8,3)4/h8H,6-7H2,1-5H3.
What are the key properties of 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane?
1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane has a molecular weight of 212.36 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane is sourced from PubChem (CID 12859502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).