(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate

C10H9ClFNO4S — CID 88604718

IUPAC(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate
SMILESCCC(S)C(=O)Oc1c([N+](=O)[O-])ccc(F)c1Cl
InChIInChI=1S/C10H9ClFNO4S/c1-2-7(18)10(14)17-9-6(13(15)16)4-3-5(12)8(9)11/h3-4,7,18H,2H2,1H3
InChIKeyINXOWOLBEWAUMJ-UHFFFAOYSA-N
MW293.70 g/mol
LogP3.00
Rot. Bonds4

About (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate

(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate (PubChem CID 88604718) has the molecular formula C10H9ClFNO4S and a molecular weight of 293.70 g/mol. Its IUPAC name is (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate.

Molecular Properties

Compound Name(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate
PubChem CID88604718
Molecular FormulaC10H9ClFNO4S
Molecular Weight293.70 g/mol
Exact Mass292.99
IUPAC Name(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate
SMILESCCC(S)C(=O)Oc1c([N+](=O)[O-])ccc(F)c1Cl
InChIInChI=1S/C10H9ClFNO4S/c1-2-7(18)10(14)17-9-6(13(15)16)4-3-5(12)8(9)11/h3-4,7,18H,2H2,1H3
InChIKeyINXOWOLBEWAUMJ-UHFFFAOYSA-N
XLogP3.00
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561
ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate
CID 54064790
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline
CID 63231932
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
CID 124518473

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate?
The IUPAC name of (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate (CID 88604718) is (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate.
What is the SMILES notation for (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate?
The canonical SMILES for (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate is CCC(S)C(=O)Oc1c([N+](=O)[O-])ccc(F)c1Cl.
What is the InChIKey of (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate?
The InChIKey is INXOWOLBEWAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO4S/c1-2-7(18)10(14)17-9-6(13(15)16)4-3-5(12)8(9)11/h3-4,7,18H,2H2,1H3.
What are the key properties of (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate?
(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate has a molecular weight of 293.70 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate is sourced from PubChem (CID 88604718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).