1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene

C14H22S — CID 129052591

IUPAC1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene
SMILESCc1sc(C)c2c1CC(C)CC(C)(C)C2
InChIInChI=1S/C14H22S/c1-9-6-12-10(2)15-11(3)13(12)8-14(4,5)7-9/h9H,6-8H2,1-5H3
InChIKeyYETBRJBBPYZARK-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.52
Rot. Bonds

About 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene

1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene (PubChem CID 129052591) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene.

Molecular Properties

Compound Name1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene
PubChem CID129052591
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene
SMILESCc1sc(C)c2c1CC(C)CC(C)(C)C2
InChIInChI=1S/C14H22S/c1-9-6-12-10(2)15-11(3)13(12)8-14(4,5)7-9/h9H,6-8H2,1-5H3
InChIKeyYETBRJBBPYZARK-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene?
The IUPAC name of 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene (CID 129052591) is 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene.
What is the SMILES notation for 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene?
The canonical SMILES for 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene is Cc1sc(C)c2c1CC(C)CC(C)(C)C2.
What is the InChIKey of 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene?
The InChIKey is YETBRJBBPYZARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-9-6-12-10(2)15-11(3)13(12)8-14(4,5)7-9/h9H,6-8H2,1-5H3.
What are the key properties of 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene?
1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene has a molecular weight of 222.40 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,5,7-pentamethyl-4,6,7,8-tetrahydrocyclohepta[c]thiophene is sourced from PubChem (CID 129052591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).