[2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate

C28H24O2S2 — CID 3672970

IUPAC[2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate
SMILESCc1cc2c(cc1C)CSC(c1ccccc1OC(=O)c1cccc3ccccc13)SC2
InChIInChI=1S/C28H24O2S2/c1-18-14-21-16-31-28(32-17-22(21)15-19(18)2)25-11-5-6-13-26(25)30-27(29)24-12-7-9-20-8-3-4-10-23(20)24/h3-15,28H,16-17H2,1-2H3
InChIKeyMSPVXGHMRDHPKM-UHFFFAOYSA-N
MW456.63 g/mol
LogP7.85
Rot. Bonds3

About [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate

[2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate (PubChem CID 3672970) has the molecular formula C28H24O2S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate
PubChem CID3672970
Molecular FormulaC28H24O2S2
Molecular Weight456.63 g/mol
Exact Mass456.12
IUPAC Name[2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate
SMILESCc1cc2c(cc1C)CSC(c1ccccc1OC(=O)c1cccc3ccccc13)SC2
InChIInChI=1S/C28H24O2S2/c1-18-14-21-16-31-28(32-17-22(21)15-19(18)2)25-11-5-6-13-26(25)30-27(29)24-12-7-9-20-8-3-4-10-23(20)24/h3-15,28H,16-17H2,1-2H3
InChIKeyMSPVXGHMRDHPKM-UHFFFAOYSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate?
The IUPAC name of [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate (CID 3672970) is [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate is Cc1cc2c(cc1C)CSC(c1ccccc1OC(=O)c1cccc3ccccc13)SC2.
What is the InChIKey of [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate?
The InChIKey is MSPVXGHMRDHPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O2S2/c1-18-14-21-16-31-28(32-17-22(21)15-19(18)2)25-11-5-6-13-26(25)30-27(29)24-12-7-9-20-8-3-4-10-23(20)24/h3-15,28H,16-17H2,1-2H3.
What are the key properties of [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate?
[2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3672970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).