5,6-dimethyl-3,4-dihydro-1H-isothiochromene

C11H14S — CID 176877421

IUPAC5,6-dimethyl-3,4-dihydro-1H-isothiochromene
SMILESCc1ccc2c(c1C)CCSC2
InChIInChI=1S/C11H14S/c1-8-3-4-10-7-12-6-5-11(10)9(8)2/h3-4H,5-7H2,1-2H3
InChIKeyCYYXDFWOVPIWLA-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.09
Rot. Bonds

About 5,6-dimethyl-3,4-dihydro-1H-isothiochromene

5,6-dimethyl-3,4-dihydro-1H-isothiochromene (PubChem CID 176877421) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 5,6-dimethyl-3,4-dihydro-1H-isothiochromene.

Molecular Properties

Compound Name5,6-dimethyl-3,4-dihydro-1H-isothiochromene
PubChem CID176877421
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name5,6-dimethyl-3,4-dihydro-1H-isothiochromene
SMILESCc1ccc2c(c1C)CCSC2
InChIInChI=1S/C11H14S/c1-8-3-4-10-7-12-6-5-11(10)9(8)2/h3-4H,5-7H2,1-2H3
InChIKeyCYYXDFWOVPIWLA-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-3,4-dihydro-1H-isothiochromene
CID 91411706
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 91587374
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane
CID 91587373
10,13-dimethyl-3,7-dithiabicyclo[7.3.1]trideca-1(13),9,11-triene
CID 15782386
5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile
CID 96610343
5-chloro-3,4-dihydro-1H-thiopyrano[4,3-c]pyridine
CID 105441953
5-methyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 59613678
4,5-dimethyl-1,3-dihydro-2-benzofuran
CID 59398603
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(3,4-dimethylphenyl)methanone
CID 81260815
4,5-dimethyl-2,3-dihydro-1H-isoindole;ethane
CID 153397787
3-methyl-2-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran
CID 70888591
2-[(2R)-5,6-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-ol
CID 15601435

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3,4-dihydro-1H-isothiochromene?
The IUPAC name of 5,6-dimethyl-3,4-dihydro-1H-isothiochromene (CID 176877421) is 5,6-dimethyl-3,4-dihydro-1H-isothiochromene.
What is the SMILES notation for 5,6-dimethyl-3,4-dihydro-1H-isothiochromene?
The canonical SMILES for 5,6-dimethyl-3,4-dihydro-1H-isothiochromene is Cc1ccc2c(c1C)CCSC2.
What is the InChIKey of 5,6-dimethyl-3,4-dihydro-1H-isothiochromene?
The InChIKey is CYYXDFWOVPIWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-8-3-4-10-7-12-6-5-11(10)9(8)2/h3-4H,5-7H2,1-2H3.
What are the key properties of 5,6-dimethyl-3,4-dihydro-1H-isothiochromene?
5,6-dimethyl-3,4-dihydro-1H-isothiochromene has a molecular weight of 178.30 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3,4-dihydro-1H-isothiochromene is sourced from PubChem (CID 176877421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).