CID 87590812

C11H15AlCl2O2PS3 — CID 87590812

IUPAC—
SMILESCCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.[Al]
InChIInChI=1S/C11H15Cl2O2PS3.Al/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;/h5-7H,3-4,8H2,1-2H3;
InChIKeyQRCRKEUHIPWZNB-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.69
Rot. Bonds8

About CID 87590812

CID 87590812 (PubChem CID 87590812) has the molecular formula C11H15AlCl2O2PS3 and a molecular weight of 404.30 g/mol.

Molecular Properties

Compound NameCID 87590812
PubChem CID87590812
Molecular FormulaC11H15AlCl2O2PS3
Molecular Weight404.30 g/mol
Exact Mass402.92
IUPAC Name—
SMILESCCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.[Al]
InChIInChI=1S/C11H15Cl2O2PS3.Al/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;/h5-7H,3-4,8H2,1-2H3;
InChIKeyQRCRKEUHIPWZNB-UHFFFAOYSA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
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(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
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(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
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1-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propan-2-amine
CID 66218948
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021

Frequently Asked Questions

What is the IUPAC name of CID 87590812?
The IUPAC name of CID 87590812 (CID 87590812) is not available.
What is the SMILES notation for CID 87590812?
The canonical SMILES for CID 87590812 is CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.[Al].
What is the InChIKey of CID 87590812?
The InChIKey is QRCRKEUHIPWZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2O2PS3.Al/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;/h5-7H,3-4,8H2,1-2H3;.
What are the key properties of CID 87590812?
CID 87590812 has a molecular weight of 404.30 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87590812 is sourced from PubChem (CID 87590812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).