(1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene

C11H14Cl3NO3S — CID 11268017

IUPAC(1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene
SMILESCS[C@@H]1[C@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H14Cl3NO3S/c1-10(2)17-6-5-4(8(19-3)7(6)18-10)15-9(16-5)11(12,13)14/h4-8H,1-3H3/t4-,5+,6+,7+,8+/m0/s1
InChIKeyFCQNXXQQLZWITB-SLBCVNJHSA-N
MW346.66 g/mol
LogP2.79
Rot. Bonds1

About (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene

(1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene (PubChem CID 11268017) has the molecular formula C11H14Cl3NO3S and a molecular weight of 346.66 g/mol. Its IUPAC name is (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene.

Molecular Properties

Compound Name(1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene
PubChem CID11268017
Molecular FormulaC11H14Cl3NO3S
Molecular Weight346.66 g/mol
Exact Mass344.98
IUPAC Name(1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene
SMILESCS[C@@H]1[C@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H14Cl3NO3S/c1-10(2)17-6-5-4(8(19-3)7(6)18-10)15-9(16-5)11(12,13)14/h4-8H,1-3H3/t4-,5+,6+,7+,8+/m0/s1
InChIKeyFCQNXXQQLZWITB-SLBCVNJHSA-N
XLogP2.79
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene with MolForge

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Related Compounds

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CID 138972120
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
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CID 71506996
[(4R,5S)-5-[(4R,5R)-4-[(1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyethyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
CID 134973253
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(1R,2R,6R,8R)-4,4,8-trimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 54567245
(3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 163743703
(1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
CID 44573140
(1S,6R,9R)-4,4,11,11-tetramethyl-8-(methylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135033228
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane
CID 157204706

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene?
The IUPAC name of (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene (CID 11268017) is (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene.
What is the SMILES notation for (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene?
The canonical SMILES for (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene is CS[C@@H]1[C@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene?
The InChIKey is FCQNXXQQLZWITB-SLBCVNJHSA-N. The full InChI is InChI=1S/C11H14Cl3NO3S/c1-10(2)17-6-5-4(8(19-3)7(6)18-10)15-9(16-5)11(12,13)14/h4-8H,1-3H3/t4-,5+,6+,7+,8+/m0/s1.
What are the key properties of (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene?
(1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene has a molecular weight of 346.66 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8S)-4,4-dimethyl-7-methylsulfanyl-10-(trichloromethyl)-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undec-9-ene is sourced from PubChem (CID 11268017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).