methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate

C13H17ClO2S — CID 103287985

IUPACmethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)SCc1ccccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-9(13(15)16-3)10(2)17-8-11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3
InChIKeyCGHOTPMPNLUXBL-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate

methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate (PubChem CID 103287985) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
PubChem CID103287985
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Namemethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)SCc1ccccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-9(13(15)16-3)10(2)17-8-11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3
InChIKeyCGHOTPMPNLUXBL-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
(2R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038326
(2S)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038325
(2R)-2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopropylpropanamide
CID 95579036
3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine
CID 103291090
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
2-[(2-chlorophenyl)methylsulfanyl]-N-ethylpentan-3-amine
CID 103291071
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
2-[(2-chlorophenyl)methylsulfanyl]-2-fluoroacetic acid
CID 103288030
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
CID 101493270
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 103289074

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate?
The IUPAC name of methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate (CID 103287985) is methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate is COC(=O)C(C)C(C)SCc1ccccc1Cl.
What is the InChIKey of methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate?
The InChIKey is CGHOTPMPNLUXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-9(13(15)16-3)10(2)17-8-11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3.
What are the key properties of methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate?
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate has a molecular weight of 272.80 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate is sourced from PubChem (CID 103287985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).