6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

C12H15ClNO4PS2 — CID 4793

IUPAC6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILESCCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
InChIKeyIOUNQDKNJZEDEP-UHFFFAOYSA-N
MW367.82 g/mol
LogP4.24
Rot. Bonds7

About 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one (PubChem CID 4793) has the molecular formula C12H15ClNO4PS2 and a molecular weight of 367.82 g/mol. Its IUPAC name is 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
PubChem CID4793
Molecular FormulaC12H15ClNO4PS2
Molecular Weight367.82 g/mol
Exact Mass366.99
IUPAC Name6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILESCCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
InChIKeyIOUNQDKNJZEDEP-UHFFFAOYSA-N
XLogP4.24
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-Benzoxazolinecarboxylic acid, 5-chloro-2-oxo-, ethyl ester
CID 212810
2-Benzoxazolinone, 5-chloro-3-methyl-
CID 22033
2-Benzoxazolinone, 5-chloro-3-ethyl-
CID 22034
(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
CID 776366
Methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
CID 657975
Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
CID 535372
3-Allyl-5-chloro-2-benzoxazolinone
CID 32754
O,O-Dimethyl S-((2-oxo-3(2H)-benzoxazolyl)methyl) phosphorodithioate
CID 3034002
6-Chloro-3-(hydroxymethyl)-2(3H)-benzoxazolone
CID 16772
2-Benzoxazolinone, 5-chloro-3-hydroxymethyl-
CID 28840
6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone
CID 38504
Phosphorodithioic acid, O,O-diethyl ester, S-ester with 3-(mercaptomethyl)-2-benzoxazolinone
CID 207757

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one (CID 4793) is 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one is CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is IOUNQDKNJZEDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one?
6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 367.82 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 4793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).