3-methylidene-4,5-dihydro-1-benzothiepine

C11H12S — CID 121221569

IUPAC3-methylidene-4,5-dihydro-1-benzothiepine
SMILESC=C1CCc2ccccc2SC1
InChIInChI=1S/C11H12S/c1-9-6-7-10-4-2-3-5-11(10)12-8-9/h2-5H,1,6-8H2
InChIKeyRUKQCXVUUYQDNK-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.28
Rot. Bonds

About 3-methylidene-4,5-dihydro-1-benzothiepine

3-methylidene-4,5-dihydro-1-benzothiepine (PubChem CID 121221569) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-methylidene-4,5-dihydro-1-benzothiepine.

Molecular Properties

Compound Name3-methylidene-4,5-dihydro-1-benzothiepine
PubChem CID121221569
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name3-methylidene-4,5-dihydro-1-benzothiepine
SMILESC=C1CCc2ccccc2SC1
InChIInChI=1S/C11H12S/c1-9-6-7-10-4-2-3-5-11(10)12-8-9/h2-5H,1,6-8H2
InChIKeyRUKQCXVUUYQDNK-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.28
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

2-methylidene-3,4-dihydrothiochromene
CID 54526175
3,4-dihydro-2H-thiochromene
CID 66971118
4H-thiochromen-3-one
CID 158138999
azane;2,3,4,5-tetrahydro-1-benzothiepine
CID 69115709
4,5-dihydro-2,1-benzoxathiepin-3-one
CID 18970500
1,7-dihydro-2,6-benzodithionin-4-one;4-methylidene-1,7-dihydro-2,6-benzodithionine
CID 159726096
8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene
CID 139041027
2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride
CID 21425276
(2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene
CID 146028890
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134318480
3-benzyl-2,5-dihydro-1-benzothiepine
CID 13293484
3-chloro-2H-1,4-benzothiazine
CID 29021485

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4,5-dihydro-1-benzothiepine?
The IUPAC name of 3-methylidene-4,5-dihydro-1-benzothiepine (CID 121221569) is 3-methylidene-4,5-dihydro-1-benzothiepine.
What is the SMILES notation for 3-methylidene-4,5-dihydro-1-benzothiepine?
The canonical SMILES for 3-methylidene-4,5-dihydro-1-benzothiepine is C=C1CCc2ccccc2SC1.
What is the InChIKey of 3-methylidene-4,5-dihydro-1-benzothiepine?
The InChIKey is RUKQCXVUUYQDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-9-6-7-10-4-2-3-5-11(10)12-8-9/h2-5H,1,6-8H2.
What are the key properties of 3-methylidene-4,5-dihydro-1-benzothiepine?
3-methylidene-4,5-dihydro-1-benzothiepine has a molecular weight of 176.28 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4,5-dihydro-1-benzothiepine is sourced from PubChem (CID 121221569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).