4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane

C18H28S2 — CID 158615103

IUPAC4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane
SMILESC1CC2CC3CC(S1)C2C3.C1CC2CC3CC2CC3S1
InChIInChI=1S/2C9H14S/c1-2-10-9-5-6-3-7(1)8(9)4-6;1-2-10-9-5-7-4-8(9)3-6(1)7/h2*6-9H,1-5H2
InChIKeyHXHHUJXOQDTORE-UHFFFAOYSA-N
MW308.56 g/mol
LogP5.08
Rot. Bonds

About 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane

4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane (PubChem CID 158615103) has the molecular formula C18H28S2 and a molecular weight of 308.56 g/mol. Its IUPAC name is 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane.

Molecular Properties

Compound Name4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane
PubChem CID158615103
Molecular FormulaC18H28S2
Molecular Weight308.56 g/mol
Exact Mass308.16
IUPAC Name4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane
SMILESC1CC2CC3CC(S1)C2C3.C1CC2CC3CC2CC3S1
InChIInChI=1S/2C9H14S/c1-2-10-9-5-6-3-7(1)8(9)4-6;1-2-10-9-5-7-4-8(9)3-6(1)7/h2*6-9H,1-5H2
InChIKeyHXHHUJXOQDTORE-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,10-dithiatricyclo[7.3.0.03,7]dodecane
CID 155621641
propane;tricyclo[4.2.1.03,7]nonane
CID 91449574
5,5-dimethyl-2,3,3a,4,6,6a-hexahydrocyclopenta[b]thiophene
CID 130381747
adamantane-2,4-diamine
CID 12813520
2,4-difluoroadamantane
CID 13186696
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane
CID 124938048
2-(9-tricyclo[4.3.1.03,8]decanyl)propan-2-amine
CID 167045827
tetracyclo[6.2.1.02,5.04,6]undecane
CID 143721490
(3R,11S)-tricyclo[5.5.1.03,11]tridecane
CID 54121059
tricyclo[5.3.2.04,9]dodecane
CID 54490019

Frequently Asked Questions

What is the IUPAC name of 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane?
The IUPAC name of 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane (CID 158615103) is 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane.
What is the SMILES notation for 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane?
The canonical SMILES for 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane is C1CC2CC3CC(S1)C2C3.C1CC2CC3CC2CC3S1.
What is the InChIKey of 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane?
The InChIKey is HXHHUJXOQDTORE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14S/c1-2-10-9-5-6-3-7(1)8(9)4-6;1-2-10-9-5-7-4-8(9)3-6(1)7/h2*6-9H,1-5H2.
What are the key properties of 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane?
4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane has a molecular weight of 308.56 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiatricyclo[5.2.1.03,8]decane;4-thiatricyclo[5.3.0.03,9]decane is sourced from PubChem (CID 158615103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).