4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene

C10H16S — CID 59289799

IUPAC4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene
SMILESCC1(C)CCCC2=C1CCS2
InChIInChI=1S/C10H16S/c1-10(2)6-3-4-9-8(10)5-7-11-9/h3-7H2,1-2H3
InChIKeyQONQHLRSVPPICT-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.59
Rot. Bonds

About 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene

4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene (PubChem CID 59289799) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene.

Molecular Properties

Compound Name4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene
PubChem CID59289799
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene
SMILESCC1(C)CCCC2=C1CCS2
InChIInChI=1S/C10H16S/c1-10(2)6-3-4-9-8(10)5-7-11-9/h3-7H2,1-2H3
InChIKeyQONQHLRSVPPICT-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene?
The IUPAC name of 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene (CID 59289799) is 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene.
What is the SMILES notation for 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene?
The canonical SMILES for 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene is CC1(C)CCCC2=C1CCS2.
What is the InChIKey of 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene?
The InChIKey is QONQHLRSVPPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-10(2)6-3-4-9-8(10)5-7-11-9/h3-7H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene?
4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene has a molecular weight of 168.30 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,5,6,7-tetrahydro-2H-1-benzothiophene is sourced from PubChem (CID 59289799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).