1-chloro-4-dibutoxyphosphorylsulfanylbenzene

C14H22ClO3PS — CID 164684183

IUPAC1-chloro-4-dibutoxyphosphorylsulfanylbenzene
SMILESCCCCOP(=O)(OCCCC)Sc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClO3PS/c1-3-5-11-17-19(16,18-12-6-4-2)20-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyYMTRRXMZBKUVGA-UHFFFAOYSA-N
MW336.82 g/mol
LogP6.17
Rot. Bonds10

About 1-chloro-4-dibutoxyphosphorylsulfanylbenzene

1-chloro-4-dibutoxyphosphorylsulfanylbenzene (PubChem CID 164684183) has the molecular formula C14H22ClO3PS and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-chloro-4-dibutoxyphosphorylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-dibutoxyphosphorylsulfanylbenzene
PubChem CID164684183
Molecular FormulaC14H22ClO3PS
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name1-chloro-4-dibutoxyphosphorylsulfanylbenzene
SMILESCCCCOP(=O)(OCCCC)Sc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClO3PS/c1-3-5-11-17-19(16,18-12-6-4-2)20-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyYMTRRXMZBKUVGA-UHFFFAOYSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.82
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carbophenothion
CID 13081
Isofenchlorfos
CID 76818
Danifos
CID 23559
Diethyl P-(4-chlorophenyl)phosphonate
CID 200625
Mhcp
CID 75368
phosphonodithioic acid, ethyl-, S-(4-chlorophenyl) O-ethyl ester
CID 18127
Phosphonodithioic acid, chloromethyl-, S-(p-chlorophenyl) O-isopropyl ester
CID 74386
Phosphoric acid, 1-((p-chlorophenyl)thio)vinyl dimethyl ester
CID 75774
Phosphonodithioic acid, ethyl-, S-(p-chlorophenyl) O-isobutyl ester
CID 90627
Carbophenothion Sulfoxide
CID 566410
AI 3-10616
CID 6452024
S-(4-Chlorophenyl) O-propyl (chloromethyl)phosphonodithioate
CID 74387

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-dibutoxyphosphorylsulfanylbenzene?
The IUPAC name of 1-chloro-4-dibutoxyphosphorylsulfanylbenzene (CID 164684183) is 1-chloro-4-dibutoxyphosphorylsulfanylbenzene.
What is the SMILES notation for 1-chloro-4-dibutoxyphosphorylsulfanylbenzene?
The canonical SMILES for 1-chloro-4-dibutoxyphosphorylsulfanylbenzene is CCCCOP(=O)(OCCCC)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-dibutoxyphosphorylsulfanylbenzene?
The InChIKey is YMTRRXMZBKUVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClO3PS/c1-3-5-11-17-19(16,18-12-6-4-2)20-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 1-chloro-4-dibutoxyphosphorylsulfanylbenzene?
1-chloro-4-dibutoxyphosphorylsulfanylbenzene has a molecular weight of 336.82 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-dibutoxyphosphorylsulfanylbenzene is sourced from PubChem (CID 164684183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).