8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene

C21H28S — CID 143450248

IUPAC8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene
SMILESC=C1CCCC2CCCCC12.C=C1CCSc2ccccc21
InChIInChI=1S/C11H18.C10H10S/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-6-7-11-10-5-3-2-4-9(8)10/h10-11H,1-8H2;2-5H,1,6-7H2
InChIKeyLJTQCLGOUOIMRP-UHFFFAOYSA-N
MW312.52 g/mol
LogP6.73
Rot. Bonds

About 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene

8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene (PubChem CID 143450248) has the molecular formula C21H28S and a molecular weight of 312.52 g/mol. Its IUPAC name is 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene.

Molecular Properties

Compound Name8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene
PubChem CID143450248
Molecular FormulaC21H28S
Molecular Weight312.52 g/mol
Exact Mass312.19
IUPAC Name8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene
SMILESC=C1CCCC2CCCCC12.C=C1CCSc2ccccc21
InChIInChI=1S/C11H18.C10H10S/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-6-7-11-10-5-3-2-4-9(8)10/h10-11H,1-8H2;2-5H,1,6-7H2
InChIKeyLJTQCLGOUOIMRP-UHFFFAOYSA-N
XLogP6.73
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 ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 143818370
(3R,8S)-tricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
CID 169445455
(5Z)-5-(2,3-dihydrothiochromen-4-ylidene)-1,3-thiazolidine-2,4-dione
CID 88657751
(8E)-8-benzylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
CID 13164040
8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one
CID 154103054
(NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine
CID 5400234
(2Z)-2-(2,3-dihydrothiochromen-4-ylidene)ethanamine
CID 63969242
(3S)-3-methyl-2,3-dihydrothiochromen-4-one
CID 51656328
7-methyl-2-methylidenebicyclo[4.1.1]octane
CID 144638297
6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one
CID 90693423
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Frequently Asked Questions

What is the IUPAC name of 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene?
The IUPAC name of 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene (CID 143450248) is 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene.
What is the SMILES notation for 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene?
The canonical SMILES for 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene is C=C1CCCC2CCCCC12.C=C1CCSc2ccccc21.
What is the InChIKey of 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene?
The InChIKey is LJTQCLGOUOIMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C10H10S/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-6-7-11-10-5-3-2-4-9(8)10/h10-11H,1-8H2;2-5H,1,6-7H2.
What are the key properties of 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene?
8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene has a molecular weight of 312.52 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene;4-methylidene-2,3-dihydrothiochromene is sourced from PubChem (CID 143450248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).