methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate

C12H14ClNO2S — CID 77076376

IUPACmethyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1c(N)cccc1Cl
InChIInChI=1S/C12H14ClNO2S/c1-8(12(15)16-2)6-7-17-11-9(13)4-3-5-10(11)14/h3-6H,7,14H2,1-2H3
InChIKeyXOFGLNSHTJHLCA-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.13
Rot. Bonds4

About methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate

methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate (PubChem CID 77076376) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate
PubChem CID77076376
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Namemethyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1c(N)cccc1Cl
InChIInChI=1S/C12H14ClNO2S/c1-8(12(15)16-2)6-7-17-11-9(13)4-3-5-10(11)14/h3-6H,7,14H2,1-2H3
InChIKeyXOFGLNSHTJHLCA-UHFFFAOYSA-N
XLogP3.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid
CID 76940801
methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate
CID 103288021
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
CID 63891216
methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate
CID 77076595
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 43304981
hydrazinyl 3-(2-amino-6-chlorophenyl)sulfanylpropanoate
CID 66338067
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
2-(2-amino-6-chlorophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 43304715
2-(2-amino-6-chlorophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 43304961
3-(2-amino-6-chlorophenyl)sulfanyl-2-phenylpropanehydrazide
CID 64558643
methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
CID 77074451

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate (CID 77076376) is methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate is COC(=O)C(C)=CCSc1c(N)cccc1Cl.
What is the InChIKey of methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate?
The InChIKey is XOFGLNSHTJHLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-8(12(15)16-2)6-7-17-11-9(13)4-3-5-10(11)14/h3-6H,7,14H2,1-2H3.
What are the key properties of methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate?
methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate has a molecular weight of 271.77 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate is sourced from PubChem (CID 77076376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).