ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane

C21H32S — CID 166137414

IUPACethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane
SMILESCC.CC.CCC.Cc1cc2ccc3c(c2s1)=CC=CCC=3
InChIInChI=1S/C14H12S.C3H8.2C2H6/c1-10-9-12-8-7-11-5-3-2-4-6-13(11)14(12)15-10;1-3-2;2*1-2/h2,4-9H,3H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyFHNKBFMXQGPPEK-UHFFFAOYSA-N
MW316.55 g/mol
LogP6.20
Rot. Bonds

About ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane

ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane (PubChem CID 166137414) has the molecular formula C21H32S and a molecular weight of 316.55 g/mol. Its IUPAC name is ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane.

Molecular Properties

Compound Nameethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane
PubChem CID166137414
Molecular FormulaC21H32S
Molecular Weight316.55 g/mol
Exact Mass316.22
IUPAC Nameethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane
SMILESCC.CC.CCC.Cc1cc2ccc3c(c2s1)=CC=CCC=3
InChIInChI=1S/C14H12S.C3H8.2C2H6/c1-10-9-12-8-7-11-5-3-2-4-6-13(11)14(12)15-10;1-3-2;2*1-2/h2,4-9H,3H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyFHNKBFMXQGPPEK-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene
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3-propan-2-yl-8H-benzo[7]annulene
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7-(2,2-dimethylpropyl)-2-methyl-1-benzothiophene
CID 170780824
2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one
CID 145092727
5-chloro-2-methyl-1-benzothiophene;ethane;propane
CID 142538359
5H-cyclohepta[b]thiophene
CID 123276768
7-bromo-2-methyl-6-nitro-1-benzothiophene
CID 130805854
ethane;2-(3-methylphenyl)-7H-cyclohepta[d][1,3]thiazole
CID 143845047
7-methyl-8,20-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58410706
1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen
CID 142049480

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane?
The IUPAC name of ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane (CID 166137414) is ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane.
What is the SMILES notation for ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane?
The canonical SMILES for ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane is CC.CC.CCC.Cc1cc2ccc3c(c2s1)=CC=CCC=3.
What is the InChIKey of ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane?
The InChIKey is FHNKBFMXQGPPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12S.C3H8.2C2H6/c1-10-9-12-8-7-11-5-3-2-4-6-13(11)14(12)15-10;1-3-2;2*1-2/h2,4-9H,3H2,1H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane?
ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane has a molecular weight of 316.55 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-7H-cyclohepta[g][1]benzothiole;propane is sourced from PubChem (CID 166137414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).