ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole

C17H26S — CID 143281168

IUPACethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole
SMILESC1=Cc2sc3c(c2C=CC1)CCCC3.CC.CC
InChIInChI=1S/C13H14S.2C2H6/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1;2*1-2/h2-3,6,8H,1,4-5,7,9H2;2*1-2H3
InChIKeyXOECSSDBCOKHPS-UHFFFAOYSA-N
MW262.46 g/mol
LogP6.11
Rot. Bonds

About ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole

ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole (PubChem CID 143281168) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole.

Molecular Properties

Compound Nameethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole
PubChem CID143281168
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Nameethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole
SMILESC1=Cc2sc3c(c2C=CC1)CCCC3.CC.CC
InChIInChI=1S/C13H14S.2C2H6/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1;2*1-2/h2-3,6,8H,1,4-5,7,9H2;2*1-2H3
InChIKeyXOECSSDBCOKHPS-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane
CID 90932941
ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008
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
2-(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)propan-1-amine
CID 142603261
N-propan-2-yl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913288
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823
1,2,3,4,7,8-hexahydrodibenzothiophene
CID 135218371
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
CID 69352287
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde
CID 143029616

Frequently Asked Questions

What is the IUPAC name of ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole?
The IUPAC name of ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole (CID 143281168) is ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole.
What is the SMILES notation for ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole?
The canonical SMILES for ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole is C1=Cc2sc3c(c2C=CC1)CCCC3.CC.CC.
What is the InChIKey of ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole?
The InChIKey is XOECSSDBCOKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14S.2C2H6/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1;2*1-2/h2-3,6,8H,1,4-5,7,9H2;2*1-2H3.
What are the key properties of ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole?
ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole has a molecular weight of 262.46 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole is sourced from PubChem (CID 143281168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).