methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate

C22H26O3S — CID 139744557

IUPACmethyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate
SMILESCOC(=O)C1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2S1
InChIInChI=1S/C22H26O3S/c1-14-15(2)20-18(11-12-22(4,26-20)21(23)24-5)16(3)19(14)25-13-17-9-7-6-8-10-17/h6-10H,11-13H2,1-5H3
InChIKeyISORDAVTJKKTQQ-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.16
Rot. Bonds4

About methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate

methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate (PubChem CID 139744557) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate
PubChem CID139744557
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Namemethyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate
SMILESCOC(=O)C1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2S1
InChIInChI=1S/C22H26O3S/c1-14-15(2)20-18(11-12-22(4,26-20)21(23)24-5)16(3)19(14)25-13-17-9-7-6-8-10-17/h6-10H,11-13H2,1-5H3
InChIKeyISORDAVTJKKTQQ-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118637973
CID 118637973
CID 137661388
CID 137661388
CID 10709955
CID 10709955
CID 54580674
CID 54580674
CID 131683
CID 131683
CID 122649613
CID 122649613
CID 143993028
CID 143993028
CID 174607504
CID 174607504
CID 2835756
CID 2835756
CID 129842015
CID 129842015
CID 129881608
CID 129881608
CID 134916467
CID 134916467

Frequently Asked Questions

What is the IUPAC name of methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate?
The IUPAC name of methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate (CID 139744557) is methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate.
What is the SMILES notation for methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate?
The canonical SMILES for methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate is COC(=O)C1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2S1.
What is the InChIKey of methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate?
The InChIKey is ISORDAVTJKKTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c1-14-15(2)20-18(11-12-22(4,26-20)21(23)24-5)16(3)19(14)25-13-17-9-7-6-8-10-17/h6-10H,11-13H2,1-5H3.
What are the key properties of methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate?
methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate has a molecular weight of 370.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate is sourced from PubChem (CID 139744557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).