methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate

C12H14ClNO4S — CID 66114403

IUPACmethyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClNO4S/c1-8(5-12(15)18-2)19-7-9-3-4-10(14(16)17)6-11(9)13/h3-4,6,8H,5,7H2,1-2H3
InChIKeyCGDNJIMATCGDRL-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.43
Rot. Bonds6

About methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate

methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate (PubChem CID 66114403) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
PubChem CID66114403
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Namemethyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClNO4S/c1-8(5-12(15)18-2)19-7-9-3-4-10(14(16)17)6-11(9)13/h3-4,6,8H,5,7H2,1-2H3
InChIKeyCGDNJIMATCGDRL-UHFFFAOYSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.43
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate (CID 66114403) is methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate is COC(=O)CC(C)SCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate?
The InChIKey is CGDNJIMATCGDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-8(5-12(15)18-2)19-7-9-3-4-10(14(16)17)6-11(9)13/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate?
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate has a molecular weight of 303.77 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 66114403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).