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

C16H21ClOS — CID 15249261

IUPAC(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13CS(Cl)(c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C16H21ClOS/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyCKECUZGQBFMCQK-XNRPHZJLSA-N
MW296.86 g/mol
LogP5.14
Rot. Bonds1

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

(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane (PubChem CID 15249261) has the molecular formula C16H21ClOS and a molecular weight of 296.86 g/mol. Its IUPAC name is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
PubChem CID15249261
Molecular FormulaC16H21ClOS
Molecular Weight296.86 g/mol
Exact Mass296.10
IUPAC Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13CS(Cl)(c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C16H21ClOS/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyCKECUZGQBFMCQK-XNRPHZJLSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.86
LogP ≤ 55.14
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-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane (CID 15249261) is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane is CC1(C)[C@@H]2CC[C@]13CS(Cl)(c1ccccc1)O[C@@H]3C2.
What is the InChIKey of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The InChIKey is CKECUZGQBFMCQK-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H21ClOS/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1.
What are the key properties of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane has a molecular weight of 296.86 g/mol, XLogP of 5.14, 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-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 15249261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).