2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid

C13H14O2S — CID 116866278

IUPAC2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
SMILESC=C(Cc1ccc2c(c1)CCCS2)C(=O)O
InChIInChI=1S/C13H14O2S/c1-9(13(14)15)7-10-4-5-12-11(8-10)3-2-6-16-12/h4-5,8H,1-3,6-7H2,(H,14,15)
InChIKeyXKRSTRDBHWCBDX-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.91
Rot. Bonds3

About 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid

2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid (PubChem CID 116866278) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
PubChem CID116866278
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
SMILESC=C(Cc1ccc2c(c1)CCCS2)C(=O)O
InChIInChI=1S/C13H14O2S/c1-9(13(14)15)7-10-4-5-12-11(8-10)3-2-6-16-12/h4-5,8H,1-3,6-7H2,(H,14,15)
InChIKeyXKRSTRDBHWCBDX-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
CID 115141424
N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
[1-(3,4-dihydro-2H-thiochromen-6-ylmethyl)cyclopropyl]methanol
CID 116928916
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 110805699
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110804073
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110806174
3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
CID 115192143

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid (CID 116866278) is 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid is C=C(Cc1ccc2c(c1)CCCS2)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid?
The InChIKey is XKRSTRDBHWCBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-9(13(14)15)7-10-4-5-12-11(8-10)3-2-6-16-12/h4-5,8H,1-3,6-7H2,(H,14,15).
What are the key properties of 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid?
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid has a molecular weight of 234.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 116866278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).