ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene

C21H28S — CID 143426526

IUPACethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene
SMILESC/C=C1\C2=C(CC=CC(C)=C2)Sc2ccccc21.CC.CC
InChIInChI=1S/C17H16S.2C2H6/c1-3-13-14-8-4-5-9-16(14)18-17-10-6-7-12(2)11-15(13)17;2*1-2/h3-9,11H,10H2,1-2H3;2*1-2H3/b13-3-;;
InChIKeyRTTRZCQAUOGGGQ-UPKFFSMWSA-N
MW312.52 g/mol
LogP7.41
Rot. Bonds

About ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene

ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene (PubChem CID 143426526) has the molecular formula C21H28S and a molecular weight of 312.52 g/mol. Its IUPAC name is ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene.

Molecular Properties

Compound Nameethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene
PubChem CID143426526
Molecular FormulaC21H28S
Molecular Weight312.52 g/mol
Exact Mass312.19
IUPAC Nameethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene
SMILESC/C=C1\C2=C(CC=CC(C)=C2)Sc2ccccc21.CC.CC
InChIInChI=1S/C17H16S.2C2H6/c1-3-13-14-8-4-5-9-16(14)18-17-10-6-7-12(2)11-15(13)17;2*1-2/h3-9,11H,10H2,1-2H3;2*1-2H3/b13-3-;;
InChIKeyRTTRZCQAUOGGGQ-UPKFFSMWSA-N
XLogP7.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(9Z)-9-ethylidene-2-methylthioxanthene
CID 71035873
(6Z)-6-ethylidene-2-methylcyclohexa-1,3-diene
CID 163873761
9-(4-chloro-2-fluorophenyl)-2-thia-10-azatricyclo[9.5.0.03,8]hexadeca-1(11),3,5,7,9,12,14-heptaene-13-carbaldehyde
CID 143446465
9-(propylsulfanylmethylidene)thioxanthene
CID 71337889
1-propylidene-2H-biphenylene
CID 175341886
2-thioxanthen-9-ylideneethanol
CID 19261657
(6Z,8Z,10Z)-10-ethylidene-7-methyl-5-methylidenebenzo[8]annulene
CID 145229339
2-thioxanthen-9-ylideneacetic acid
CID 66958680
1-phenyl-2-(2-phenylcyclopenta-1,3-dien-1-yl)benzene
CID 174368476
N-(6-ethylidenecyclohexa-2,4-dien-1-yl)-2-(2-methylcyclopenta-1,3-dien-1-yl)aniline
CID 175242222
butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
CID 23014951
triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium
CID 59429286

Frequently Asked Questions

What is the IUPAC name of ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene?
The IUPAC name of ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene (CID 143426526) is ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene.
What is the SMILES notation for ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene?
The canonical SMILES for ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene is C/C=C1\C2=C(CC=CC(C)=C2)Sc2ccccc21.CC.CC.
What is the InChIKey of ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene?
The InChIKey is RTTRZCQAUOGGGQ-UPKFFSMWSA-N. The full InChI is InChI=1S/C17H16S.2C2H6/c1-3-13-14-8-4-5-9-16(14)18-17-10-6-7-12(2)11-15(13)17;2*1-2/h3-9,11H,10H2,1-2H3;2*1-2H3/b13-3-;;.
What are the key properties of ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene?
ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene has a molecular weight of 312.52 g/mol, XLogP of 7.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(11E)-11-ethylidene-9-methyl-6H-cyclohepta[b]thiochromene is sourced from PubChem (CID 143426526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).