2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole

C30H41O3PS2 — CID 86686444

IUPAC2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCOP(=O)(CCCCCCCCCCCCc1ccc2c(c1)sc1c3ccccc3sc21)OCC
InChIInChI=1S/C30H41O3PS2/c1-3-32-34(31,33-4-2)22-16-12-10-8-6-5-7-9-11-13-17-24-20-21-26-28(23-24)36-29-25-18-14-15-19-27(25)35-30(26)29/h14-15,18-21,23H,3-13,16-17,22H2,1-2H3
InChIKeyHQDUTQQKLZTCBH-UHFFFAOYSA-N
MW544.76 g/mol
LogP10.98
Rot. Bonds17

About 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 86686444) has the molecular formula C30H41O3PS2 and a molecular weight of 544.76 g/mol. Its IUPAC name is 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID86686444
Molecular FormulaC30H41O3PS2
Molecular Weight544.76 g/mol
Exact Mass544.22
IUPAC Name2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCOP(=O)(CCCCCCCCCCCCc1ccc2c(c1)sc1c3ccccc3sc21)OCC
InChIInChI=1S/C30H41O3PS2/c1-3-32-34(31,33-4-2)22-16-12-10-8-6-5-7-9-11-13-17-24-20-21-26-28(23-24)36-29-25-18-14-15-19-27(25)35-30(26)29/h14-15,18-21,23H,3-13,16-17,22H2,1-2H3
InChIKeyHQDUTQQKLZTCBH-UHFFFAOYSA-N
XLogP10.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 86686444) is 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole is CCOP(=O)(CCCCCCCCCCCCc1ccc2c(c1)sc1c3ccccc3sc21)OCC.
What is the InChIKey of 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is HQDUTQQKLZTCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41O3PS2/c1-3-32-34(31,33-4-2)22-16-12-10-8-6-5-7-9-11-13-17-24-20-21-26-28(23-24)36-29-25-18-14-15-19-27(25)35-30(26)29/h14-15,18-21,23H,3-13,16-17,22H2,1-2H3.
What are the key properties of 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 544.76 g/mol, XLogP of 10.98, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 86686444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).