6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide

C22H34ClNS — CID 162525948

IUPAC6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1(C)CCCl.NC=S
InChIInChI=1S/C21H31Cl.CH3NS/c1-16-12-21(17-8-6-5-7-9-17)14-18(13-19(2,3)15-21)20(16,4)10-11-22;2-1-3/h5-9,16,18H,10-15H2,1-4H3;1H,(H2,2,3)
InChIKeyOWKCTKLCMUVGBI-UHFFFAOYSA-N
MW380.04 g/mol
LogP6.33
Rot. Bonds3

About 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide

6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide (PubChem CID 162525948) has the molecular formula C22H34ClNS and a molecular weight of 380.04 g/mol. Its IUPAC name is 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide.

Molecular Properties

Compound Name6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
PubChem CID162525948
Molecular FormulaC22H34ClNS
Molecular Weight380.04 g/mol
Exact Mass379.21
IUPAC Name6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1(C)CCCl.NC=S
InChIInChI=1S/C21H31Cl.CH3NS/c1-16-12-21(17-8-6-5-7-9-17)14-18(13-19(2,3)15-21)20(16,4)10-11-22;2-1-3/h5-9,16,18H,10-15H2,1-4H3;1H,(H2,2,3)
InChIKeyOWKCTKLCMUVGBI-UHFFFAOYSA-N
XLogP6.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.04
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane
CID 162525772
6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
CID 162525839
6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
CID 162526001
6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
CID 162525967
4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
CID 162525970
6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
CID 162525701
N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
CID 142519942
formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane
CID 162525840
trans-(1S,2R)-2,4,4-trimethyl-1-phenylcyclopentan-1-ol
CID 124681224
methane;(3,3,5-trimethyl-1-phenylcyclohexyl)benzene
CID 173358944
1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
CID 166985109
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione
CID 171762435

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide?
The IUPAC name of 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide (CID 162525948) is 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide.
What is the SMILES notation for 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide?
The canonical SMILES for 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide is CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1(C)CCCl.NC=S.
What is the InChIKey of 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide?
The InChIKey is OWKCTKLCMUVGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl.CH3NS/c1-16-12-21(17-8-6-5-7-9-17)14-18(13-19(2,3)15-21)20(16,4)10-11-22;2-1-3/h5-9,16,18H,10-15H2,1-4H3;1H,(H2,2,3).
What are the key properties of 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide?
6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide has a molecular weight of 380.04 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide is sourced from PubChem (CID 162525948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).