methyl 3,4-dihydro-2H-thiochromene-7-carboxylate

C11H12O2S — CID 130045362

IUPACmethyl 3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCCC2
InChIInChI=1S/C11H12O2S/c1-13-11(12)9-5-4-8-3-2-6-14-10(8)7-9/h4-5,7H,2-3,6H2,1H3
InChIKeyILTBWFQFNXPKTI-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.51
Rot. Bonds1

About methyl 3,4-dihydro-2H-thiochromene-7-carboxylate

methyl 3,4-dihydro-2H-thiochromene-7-carboxylate (PubChem CID 130045362) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 3,4-dihydro-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydro-2H-thiochromene-7-carboxylate
PubChem CID130045362
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namemethyl 3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCCC2
InChIInChI=1S/C11H12O2S/c1-13-11(12)9-5-4-8-3-2-6-14-10(8)7-9/h4-5,7H,2-3,6H2,1H3
InChIKeyILTBWFQFNXPKTI-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114
methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089465
3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226
2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate
CID 116862954
ethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzothiepine-8-carbonylamino)benzoate
CID 172837122
methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 141367760
methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
7-[5-(3-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene
CID 139563181
methyl 1-ethyl-3,4-dihydro-2H-quinoline-7-carboxylate
CID 134691949
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydro-2H-thiochromene-7-carboxylate?
The IUPAC name of methyl 3,4-dihydro-2H-thiochromene-7-carboxylate (CID 130045362) is methyl 3,4-dihydro-2H-thiochromene-7-carboxylate.
What is the SMILES notation for methyl 3,4-dihydro-2H-thiochromene-7-carboxylate?
The canonical SMILES for methyl 3,4-dihydro-2H-thiochromene-7-carboxylate is COC(=O)c1ccc2c(c1)SCCC2.
What is the InChIKey of methyl 3,4-dihydro-2H-thiochromene-7-carboxylate?
The InChIKey is ILTBWFQFNXPKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-13-11(12)9-5-4-8-3-2-6-14-10(8)7-9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 3,4-dihydro-2H-thiochromene-7-carboxylate?
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate has a molecular weight of 208.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydro-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 130045362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).