methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate

C13H18ClNO2S — CID 67242880

IUPACmethyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(SC(C)(C)CCCl)c(N)c1
InChIInChI=1S/C13H18ClNO2S/c1-13(2,6-7-14)18-11-5-4-9(8-10(11)15)12(16)17-3/h4-5,8H,6-7,15H2,1-3H3
InChIKeyFSXJYIPHAUCMAI-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.56
Rot. Bonds5

About methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate

methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate (PubChem CID 67242880) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate
PubChem CID67242880
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Namemethyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(SC(C)(C)CCCl)c(N)c1
InChIInChI=1S/C13H18ClNO2S/c1-13(2,6-7-14)18-11-5-4-9(8-10(11)15)12(16)17-3/h4-5,8H,6-7,15H2,1-3H3
InChIKeyFSXJYIPHAUCMAI-UHFFFAOYSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
CID 145147902
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
methyl 3-amino-4-(3-chloropropanoyl)benzoate
CID 134648540
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910
methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate
CID 66136835
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175163390
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
CID 82796395
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate?
The IUPAC name of methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate (CID 67242880) is methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate?
The canonical SMILES for methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate is COC(=O)c1ccc(SC(C)(C)CCCl)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate?
The InChIKey is FSXJYIPHAUCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-13(2,6-7-14)18-11-5-4-9(8-10(11)15)12(16)17-3/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate?
methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate has a molecular weight of 287.81 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate is sourced from PubChem (CID 67242880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).