(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate

C19H18ClNO5S — CID 1281951

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClNO5S/c1-19(2,3)16(22)11-26-18(23)12-7-4-5-10-15(12)27-17-13(20)8-6-9-14(17)21(24)25/h4-10H,11H2,1-3H3
InChIKeyYVGKZXSBDYNKIE-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.17
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate

(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate (PubChem CID 1281951) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
PubChem CID1281951
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClNO5S/c1-19(2,3)16(22)11-26-18(23)12-7-4-5-10-15(12)27-17-13(20)8-6-9-14(17)21(24)25/h4-10H,11H2,1-3H3
InChIKeyYVGKZXSBDYNKIE-UHFFFAOYSA-N
XLogP5.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 126185506
(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 3311828
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 1280566
(3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate
CID 17498343
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
CID 4100217
2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide
CID 2934590
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
CID 17497401
(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
CID 955183
2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2550770
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate (CID 1281951) is (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate is CC(C)(C)C(=O)COC(=O)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
The InChIKey is YVGKZXSBDYNKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-19(2,3)16(22)11-26-18(23)12-7-4-5-10-15(12)27-17-13(20)8-6-9-14(17)21(24)25/h4-10H,11H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate?
(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate has a molecular weight of 407.88 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 1281951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).