5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate

C31H22O2S — CID 175309992

IUPAC5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate
SMILESO=C(Oc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3)c1cc2cc3ccccc3cc2s1
InChIInChI=1S/C31H22O2S/c32-31(30-18-22-16-20-7-1-2-8-21(20)17-29(22)34-30)33-28-11-5-10-24-26-13-12-19-6-3-4-9-23(19)25(26)14-15-27(24)28/h1-2,4-5,7-11,14-18H,3,6,12-13H2
InChIKeyALEVPDIWYAGKRO-UHFFFAOYSA-N
MW458.58 g/mol
LogP8.48
Rot. Bonds2

About 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate

5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate (PubChem CID 175309992) has the molecular formula C31H22O2S and a molecular weight of 458.58 g/mol. Its IUPAC name is 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate
PubChem CID175309992
Molecular FormulaC31H22O2S
Molecular Weight458.58 g/mol
Exact Mass458.13
IUPAC Name5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate
SMILESO=C(Oc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3)c1cc2cc3ccccc3cc2s1
InChIInChI=1S/C31H22O2S/c32-31(30-18-22-16-20-7-1-2-8-21(20)17-29(22)34-30)33-28-11-5-10-24-26-13-12-19-6-3-4-9-23(19)25(26)14-15-27(24)28/h1-2,4-5,7-11,14-18H,3,6,12-13H2
InChIKeyALEVPDIWYAGKRO-UHFFFAOYSA-N
XLogP8.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate?
The IUPAC name of 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate (CID 175309992) is 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate.
What is the SMILES notation for 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate?
The canonical SMILES for 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate is O=C(Oc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3)c1cc2cc3ccccc3cc2s1.
What is the InChIKey of 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate?
The InChIKey is ALEVPDIWYAGKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O2S/c32-31(30-18-22-16-20-7-1-2-8-21(20)17-29(22)34-30)33-28-11-5-10-24-26-13-12-19-6-3-4-9-23(19)25(26)14-15-27(24)28/h1-2,4-5,7-11,14-18H,3,6,12-13H2.
What are the key properties of 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate?
5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydrochrysen-1-yl benzo[f][1]benzothiole-2-carboxylate is sourced from PubChem (CID 175309992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).