3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene

C14H20S — CID 90201764

IUPAC3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene
SMILESCCc1sc(C)c2c1C1CCCC1C2C
InChIInChI=1S/C14H20S/c1-4-12-14-11-7-5-6-10(11)8(2)13(14)9(3)15-12/h8,10-11H,4-7H2,1-3H3
InChIKeyYVEXJJGAIZGOMG-UHFFFAOYSA-N
MW220.38 g/mol
LogP4.62
Rot. Bonds1

About 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene

3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene (PubChem CID 90201764) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene.

Molecular Properties

Compound Name3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene
PubChem CID90201764
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene
SMILESCCc1sc(C)c2c1C1CCCC1C2C
InChIInChI=1S/C14H20S/c1-4-12-14-11-7-5-6-10(11)8(2)13(14)9(3)15-12/h8,10-11H,4-7H2,1-3H3
InChIKeyYVEXJJGAIZGOMG-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene?
The IUPAC name of 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene (CID 90201764) is 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene.
What is the SMILES notation for 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene?
The canonical SMILES for 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene is CCc1sc(C)c2c1C1CCCC1C2C.
What is the InChIKey of 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene?
The InChIKey is YVEXJJGAIZGOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S/c1-4-12-14-11-7-5-6-10(11)8(2)13(14)9(3)15-12/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene?
3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene has a molecular weight of 220.38 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,7-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene is sourced from PubChem (CID 90201764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).