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

C14H26S — CID 90932941

IUPAC2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane
SMILESCC.CC.Cc1sc2c(c1C)CCCC2
InChIInChI=1S/C10H14S.2C2H6/c1-7-8(2)11-10-6-4-3-5-9(7)10;2*1-2/h3-6H2,1-2H3;2*1-2H3
InChIKeyNMIIRPGRMRFBTI-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.30
Rot. Bonds

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

2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane (PubChem CID 90932941) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane.

Molecular Properties

Compound Name2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane
PubChem CID90932941
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane
SMILESCC.CC.Cc1sc2c(c1C)CCCC2
InChIInChI=1S/C10H14S.2C2H6/c1-7-8(2)11-10-6-4-3-5-9(7)10;2*1-2/h3-6H2,1-2H3;2*1-2H3
InChIKeyNMIIRPGRMRFBTI-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008
2,3-dimethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
CID 89116472
3-methyl-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 123704110
1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene
CID 133059990
1,3-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophene
CID 129040041
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
2-(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)propan-1-amine
CID 142603261
1-[2-(3-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]cyclopropan-1-amine
CID 105478508
1-fluoro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene
CID 133059066
1,2,3,4,7,8-hexahydrodibenzothiophene
CID 135218371

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane?
The IUPAC name of 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane (CID 90932941) is 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane.
What is the SMILES notation for 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane?
The canonical SMILES for 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane is CC.CC.Cc1sc2c(c1C)CCCC2.
What is the InChIKey of 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane?
The InChIKey is NMIIRPGRMRFBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.2C2H6/c1-7-8(2)11-10-6-4-3-5-9(7)10;2*1-2/h3-6H2,1-2H3;2*1-2H3.
What are the key properties of 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane?
2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane has a molecular weight of 226.43 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane is sourced from PubChem (CID 90932941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).