CID 134936869

C31H22O4S4 — CID 134936869

IUPAC—
SMILESCOC(=O)C1(C(=O)OC)SC2(SC13c1ccccc1Sc1ccccc13)c1ccccc1Sc1ccccc12
InChIInChI=1S/C31H22O4S4/c1-34-27(32)30(28(33)35-2)29(19-11-3-7-15-23(19)36-24-16-8-4-12-20(24)29)38-31(39-30)21-13-5-9-17-25(21)37-26-18-10-6-14-22(26)31/h3-18H,1-2H3
InChIKeyAEYIPZPILRUZOS-UHFFFAOYSA-N
MW586.78 g/mol
LogP7.33
Rot. Bonds2

About CID 134936869

CID 134936869 (PubChem CID 134936869) has the molecular formula C31H22O4S4 and a molecular weight of 586.78 g/mol.

Molecular Properties

Compound NameCID 134936869
PubChem CID134936869
Molecular FormulaC31H22O4S4
Molecular Weight586.78 g/mol
Exact Mass586.04
IUPAC Name—
SMILESCOC(=O)C1(C(=O)OC)SC2(SC13c1ccccc1Sc1ccccc13)c1ccccc1Sc1ccccc12
InChIInChI=1S/C31H22O4S4/c1-34-27(32)30(28(33)35-2)29(19-11-3-7-15-23(19)36-24-16-8-4-12-20(24)29)38-31(39-30)21-13-5-9-17-25(21)37-26-18-10-6-14-22(26)31/h3-18H,1-2H3
InChIKeyAEYIPZPILRUZOS-UHFFFAOYSA-N
XLogP7.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134936869?
The IUPAC name of CID 134936869 (CID 134936869) is not available.
What is the SMILES notation for CID 134936869?
The canonical SMILES for CID 134936869 is COC(=O)C1(C(=O)OC)SC2(SC13c1ccccc1Sc1ccccc13)c1ccccc1Sc1ccccc12.
What is the InChIKey of CID 134936869?
The InChIKey is AEYIPZPILRUZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O4S4/c1-34-27(32)30(28(33)35-2)29(19-11-3-7-15-23(19)36-24-16-8-4-12-20(24)29)38-31(39-30)21-13-5-9-17-25(21)37-26-18-10-6-14-22(26)31/h3-18H,1-2H3.
What are the key properties of CID 134936869?
CID 134936869 has a molecular weight of 586.78 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134936869 is sourced from PubChem (CID 134936869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).