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

C11H19ClOS — CID 15249258

IUPAC(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13CS(C)(Cl)O[C@@H]3C2
InChIInChI=1S/C11H19ClOS/c1-10(2)8-4-5-11(10)7-14(3,12)13-9(11)6-8/h8-9H,4-7H2,1-3H3/t8-,9-,11-/m1/s1
InChIKeyVADBEKPFNMAWCU-FXPVBKGRSA-N
MW234.79 g/mol
LogP3.71
Rot. Bonds

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

(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane (PubChem CID 15249258) has the molecular formula C11H19ClOS and a molecular weight of 234.79 g/mol. Its IUPAC name is (1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
PubChem CID15249258
Molecular FormulaC11H19ClOS
Molecular Weight234.79 g/mol
Exact Mass234.08
IUPAC Name(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13CS(C)(Cl)O[C@@H]3C2
InChIInChI=1S/C11H19ClOS/c1-10(2)8-4-5-11(10)7-14(3,12)13-9(11)6-8/h8-9H,4-7H2,1-3H3/t8-,9-,11-/m1/s1
InChIKeyVADBEKPFNMAWCU-FXPVBKGRSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.79
LogP ≤ 53.71
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-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane (CID 15249258) is (1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane is CC1(C)[C@@H]2CC[C@]13CS(C)(Cl)O[C@@H]3C2.
What is the InChIKey of (1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The InChIKey is VADBEKPFNMAWCU-FXPVBKGRSA-N. The full InChI is InChI=1S/C11H19ClOS/c1-10(2)8-4-5-11(10)7-14(3,12)13-9(11)6-8/h8-9H,4-7H2,1-3H3/t8-,9-,11-/m1/s1.
What are the key properties of (1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane has a molecular weight of 234.79 g/mol, XLogP of 3.71, 0 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-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 15249258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).