methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate

C12H15ClO2S — CID 79392425

IUPACmethyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-8(12(14)15-3)9(2)16-11-6-4-10(13)5-7-11/h4-9H,1-3H3
InChIKeySAWPFHIACAISAW-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate

methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate (PubChem CID 79392425) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
PubChem CID79392425
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Namemethyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-8(12(14)15-3)9(2)16-11-6-4-10(13)5-7-11/h4-9H,1-3H3
InChIKeySAWPFHIACAISAW-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate
CID 99737731
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
2-(4-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60701143
3-(3-chloro-4-fluorophenyl)sulfanyl-2-methylbutanehydrazide
CID 79405680
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
2-(4-chlorophenyl)sulfanyl-N-(2-methoxyethoxy)propanamide
CID 79676327
methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 786389
N-carbamoyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 4003837
3-[(5-chloro-2-pyridinyl)sulfanyl]-2-methylbutanehydrazide
CID 79405258
methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate
CID 11109246
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate (CID 79392425) is methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate is COC(=O)C(C)C(C)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate?
The InChIKey is SAWPFHIACAISAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-8(12(14)15-3)9(2)16-11-6-4-10(13)5-7-11/h4-9H,1-3H3.
What are the key properties of methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate?
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate has a molecular weight of 258.77 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate is sourced from PubChem (CID 79392425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).