(1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane

C10H16S — CID 131851241

IUPAC(1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane
SMILESC1C[C@H]2[C@@H]3CCC[C@@H]3S[C@H]2C1
InChIInChI=1S/C10H16S/c1-3-7-8-4-2-6-10(8)11-9(7)5-1/h7-10H,1-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyLLVVVUMYGPJNBH-XKNYDFJKSA-N
MW168.30 g/mol
LogP3.07
Rot. Bonds

About (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane

(1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane (PubChem CID 131851241) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane
PubChem CID131851241
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name(1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane
SMILESC1C[C@H]2[C@@H]3CCC[C@@H]3S[C@H]2C1
InChIInChI=1S/C10H16S/c1-3-7-8-4-2-6-10(8)11-9(7)5-1/h7-10H,1-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyLLVVVUMYGPJNBH-XKNYDFJKSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,6-Diethylspiro[1,3a,4,5,6,6a-hexahydrocyclopenta[c]thiophene-3,1'-cyclopentane]
CID 58210287
7-Thiatricyclo[6.3.0.02,6]undecane
CID 58594501
2,3-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophene
CID 67518956
(3R)-2,3-diethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophene
CID 68222348
2,3-diethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophene
CID 77429467
3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophene
CID 118612998
6-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophene
CID 118613104
7,14-Dithiatetracyclo[6.6.0.02,6.09,13]tetradecane
CID 121384557
3,10,17-Trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane
CID 121384558
(1R,2R,6R)-7-thiatricyclo[6.3.0.02,6]undecane
CID 141825736

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane (CID 131851241) is (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane is C1C[C@H]2[C@@H]3CCC[C@@H]3S[C@H]2C1.
What is the InChIKey of (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane?
The InChIKey is LLVVVUMYGPJNBH-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H16S/c1-3-7-8-4-2-6-10(8)11-9(7)5-1/h7-10H,1-6H2/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane?
(1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane has a molecular weight of 168.30 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8S)-7-thiatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 131851241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).