(1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene

C16H17ClOS — CID 57342567

IUPAC(1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene
SMILESCC1(C)S[C@@]2(c3ccc(Cl)cc3)C=C[C@]23COC[C@H]13
InChIInChI=1S/C16H17ClOS/c1-14(2)13-9-18-10-15(13)7-8-16(15,19-14)11-3-5-12(17)6-4-11/h3-8,13H,9-10H2,1-2H3/t13-,15-,16-/m1/s1
InChIKeyPRFUQONXKCIKAH-FVQBIDKESA-N
MW292.83 g/mol
LogP4.26
Rot. Bonds1

About (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene

(1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene (PubChem CID 57342567) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene.

Molecular Properties

Compound Name(1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene
PubChem CID57342567
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name(1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene
SMILESCC1(C)S[C@@]2(c3ccc(Cl)cc3)C=C[C@]23COC[C@H]13
InChIInChI=1S/C16H17ClOS/c1-14(2)13-9-18-10-15(13)7-8-16(15,19-14)11-3-5-12(17)6-4-11/h3-8,13H,9-10H2,1-2H3/t13-,15-,16-/m1/s1
InChIKeyPRFUQONXKCIKAH-FVQBIDKESA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene with MolForge

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Related Compounds

2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane
CID 154098412
6-(4-chlorophenyl)-6-methyl-1,4-oxazepane
CID 82287712
2-[3-(4-fluoro-3-methylphenyl)oxetan-3-yl]propan-2-amine
CID 116869440
10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione
CID 53341983
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873657
5-[2-(4-chlorophenyl)ethyl]-3,3-dimethylmorpholine
CID 82298646
1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine
CID 116869998
1-chloro-4-[(1R)-1-methylcyclopent-2-en-1-yl]benzene
CID 169282339
1-(1-tert-butylcyclohexyl)-4-chlorobenzene
CID 59590193
2-(4-chlorophenyl)-2-methyloxolane
CID 56963782
2-(4-chlorophenyl)-2-(2,2,2-trichloroethyl)oxirane
CID 15096575
[3-(4-chlorophenyl)-3-methylpyrrolidin-1-yl]-(oxiran-2-yl)methanone
CID 154879874

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene?
The IUPAC name of (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene (CID 57342567) is (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene.
What is the SMILES notation for (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene?
The canonical SMILES for (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene is CC1(C)S[C@@]2(c3ccc(Cl)cc3)C=C[C@]23COC[C@H]13.
What is the InChIKey of (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene?
The InChIKey is PRFUQONXKCIKAH-FVQBIDKESA-N. The full InChI is InChI=1S/C16H17ClOS/c1-14(2)13-9-18-10-15(13)7-8-16(15,19-14)11-3-5-12(17)6-4-11/h3-8,13H,9-10H2,1-2H3/t13-,15-,16-/m1/s1.
What are the key properties of (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene?
(1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene has a molecular weight of 292.83 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-4-(4-chlorophenyl)-6,6-dimethyl-9-oxa-5-thiatricyclo[5.3.0.01,4]dec-2-ene is sourced from PubChem (CID 57342567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).