CID 10939991

C26H24O4S3 — CID 10939991

IUPAC—
SMILESO=C1c2ccccc2OC2(CCCC2)[C@@]12SS[C@@]1(S2)C(=O)c2ccccc2OC12CCCC2
InChIInChI=1S/C26H24O4S3/c27-21-17-9-1-3-11-19(17)29-23(13-5-6-14-23)25(21)31-26(33-32-25)22(28)18-10-2-4-12-20(18)30-24(26)15-7-8-16-24/h1-4,9-12H,5-8,13-16H2/t25-,26-/m0/s1
InChIKeyBZPXNRIIJCCYIT-UIOOFZCWSA-N
MW496.68 g/mol
LogP6.68
Rot. Bonds

About CID 10939991

CID 10939991 (PubChem CID 10939991) has the molecular formula C26H24O4S3 and a molecular weight of 496.68 g/mol.

Molecular Properties

Compound NameCID 10939991
PubChem CID10939991
Molecular FormulaC26H24O4S3
Molecular Weight496.68 g/mol
Exact Mass496.08
IUPAC Name—
SMILESO=C1c2ccccc2OC2(CCCC2)[C@@]12SS[C@@]1(S2)C(=O)c2ccccc2OC12CCCC2
InChIInChI=1S/C26H24O4S3/c27-21-17-9-1-3-11-19(17)29-23(13-5-6-14-23)25(21)31-26(33-32-25)22(28)18-10-2-4-12-20(18)30-24(26)15-7-8-16-24/h1-4,9-12H,5-8,13-16H2/t25-,26-/m0/s1
InChIKeyBZPXNRIIJCCYIT-UIOOFZCWSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10939991?
The IUPAC name of CID 10939991 (CID 10939991) is not available.
What is the SMILES notation for CID 10939991?
The canonical SMILES for CID 10939991 is O=C1c2ccccc2OC2(CCCC2)[C@@]12SS[C@@]1(S2)C(=O)c2ccccc2OC12CCCC2.
What is the InChIKey of CID 10939991?
The InChIKey is BZPXNRIIJCCYIT-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H24O4S3/c27-21-17-9-1-3-11-19(17)29-23(13-5-6-14-23)25(21)31-26(33-32-25)22(28)18-10-2-4-12-20(18)30-24(26)15-7-8-16-24/h1-4,9-12H,5-8,13-16H2/t25-,26-/m0/s1.
What are the key properties of CID 10939991?
CID 10939991 has a molecular weight of 496.68 g/mol, XLogP of 6.68, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10939991 is sourced from PubChem (CID 10939991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).