(1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane

C16H20ClFOS — CID 15249265

IUPAC(1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13CS(Cl)(c1ccc(F)cc1)O[C@@H]3C2
InChIInChI=1S/C16H20ClFOS/c1-15(2)11-7-8-16(15)10-20(17,19-14(16)9-11)13-5-3-12(18)4-6-13/h3-6,11,14H,7-10H2,1-2H3/t11-,14-,16-/m1/s1
InChIKeyRTBHDDWXGLFNEE-DJSGYFEHSA-N
MW314.85 g/mol
LogP5.28
Rot. Bonds1

About (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane

(1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane (PubChem CID 15249265) has the molecular formula C16H20ClFOS and a molecular weight of 314.85 g/mol. Its IUPAC name is (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
PubChem CID15249265
Molecular FormulaC16H20ClFOS
Molecular Weight314.85 g/mol
Exact Mass314.09
IUPAC Name(1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13CS(Cl)(c1ccc(F)cc1)O[C@@H]3C2
InChIInChI=1S/C16H20ClFOS/c1-15(2)11-7-8-16(15)10-20(17,19-14(16)9-11)13-5-3-12(18)4-6-13/h3-6,11,14H,7-10H2,1-2H3/t11-,14-,16-/m1/s1
InChIKeyRTBHDDWXGLFNEE-DJSGYFEHSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.85
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane (CID 15249265) is (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane is CC1(C)[C@@H]2CC[C@]13CS(Cl)(c1ccc(F)cc1)O[C@@H]3C2.
What is the InChIKey of (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The InChIKey is RTBHDDWXGLFNEE-DJSGYFEHSA-N. The full InChI is InChI=1S/C16H20ClFOS/c1-15(2)11-7-8-16(15)10-20(17,19-14(16)9-11)13-5-3-12(18)4-6-13/h3-6,11,14H,7-10H2,1-2H3/t11-,14-,16-/m1/s1.
What are the key properties of (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
(1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane has a molecular weight of 314.85 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 15249265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).