2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane

C12H14OS — CID 116863508

IUPAC2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane
SMILESCC1OC1c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H14OS/c1-8-12(13-8)10-4-5-11-9(7-10)3-2-6-14-11/h4-5,7-8,12H,2-3,6H2,1H3
InChIKeyQHLZYLLWZKFIOU-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.18
Rot. Bonds1

About 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane

2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane (PubChem CID 116863508) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane
PubChem CID116863508
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane
SMILESCC1OC1c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H14OS/c1-8-12(13-8)10-4-5-11-9(7-10)3-2-6-14-11/h4-5,7-8,12H,2-3,6H2,1H3
InChIKeyQHLZYLLWZKFIOU-UHFFFAOYSA-N
XLogP3.18
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
CID 116842213
[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
CID 115227824
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
3,4-dihydro-2H-thiochromene
CID 66971118
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine
CID 115226735
2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
CID 115223862
3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane
CID 116876438
2,3,4,5-tetrahydro-1-benzothiepin-7-ol
CID 19261834
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane?
The IUPAC name of 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane (CID 116863508) is 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane.
What is the SMILES notation for 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane?
The canonical SMILES for 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane is CC1OC1c1ccc2c(c1)CCCS2.
What is the InChIKey of 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane?
The InChIKey is QHLZYLLWZKFIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-8-12(13-8)10-4-5-11-9(7-10)3-2-6-14-11/h4-5,7-8,12H,2-3,6H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane?
2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane has a molecular weight of 206.31 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane is sourced from PubChem (CID 116863508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).