[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate

C19H18O4S2 — CID 37005499

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)[C@H]1Cc2ccccc2O1
InChIInChI=1S/C19H18O4S2/c1-21-16-11-13(19-24-8-9-25-19)6-7-15(16)23-18(20)17-10-12-4-2-3-5-14(12)22-17/h2-7,11,17,19H,8-10H2,1H3/t17-/m1/s1
InChIKeySOQYRSVZEMLDBD-QGZVFWFLSA-N
MW374.48 g/mol
LogP4.08
Rot. Bonds4

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 37005499) has the molecular formula C19H18O4S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID37005499
Molecular FormulaC19H18O4S2
Molecular Weight374.48 g/mol
Exact Mass374.06
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)[C@H]1Cc2ccccc2O1
InChIInChI=1S/C19H18O4S2/c1-21-16-11-13(19-24-8-9-25-19)6-7-15(16)23-18(20)17-10-12-4-2-3-5-14(12)22-17/h2-7,11,17,19H,8-10H2,1H3/t17-/m1/s1
InChIKeySOQYRSVZEMLDBD-QGZVFWFLSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate (CID 37005499) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate is COc1cc(C2SCCS2)ccc1OC(=O)[C@H]1Cc2ccccc2O1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is SOQYRSVZEMLDBD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18O4S2/c1-21-16-11-13(19-24-8-9-25-19)6-7-15(16)23-18(20)17-10-12-4-2-3-5-14(12)22-17/h2-7,11,17,19H,8-10H2,1H3/t17-/m1/s1.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 37005499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).