methyl 4-(2-chlorophenyl)sulfanylbutanoate

C11H13ClO2S — CID 43378296

IUPACmethyl 4-(2-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccccc1Cl
InChIInChI=1S/C11H13ClO2S/c1-14-11(13)7-4-8-15-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyFVPRMQPCVHBUCB-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.39
Rot. Bonds5

About methyl 4-(2-chlorophenyl)sulfanylbutanoate

methyl 4-(2-chlorophenyl)sulfanylbutanoate (PubChem CID 43378296) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)sulfanylbutanoate
PubChem CID43378296
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Namemethyl 4-(2-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccccc1Cl
InChIInChI=1S/C11H13ClO2S/c1-14-11(13)7-4-8-15-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyFVPRMQPCVHBUCB-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)sulfanylbutanoyl chloride
CID 82041889
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
5-(2-chlorophenyl)sulfanylpentanoyl chloride
CID 117058638
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
6-(2-chlorophenyl)sulfanyl-N-hydroxyhexanamide
CID 74763669
3-(2-chlorophenyl)sulfanylpropanoate
CID 2380456
methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 26240686
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
6-(2-chlorophenyl)sulfanylhexan-1-ol
CID 103736267
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 55417139
3-(2-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 2712554
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(2-chlorophenyl)sulfanylbutanoate (CID 43378296) is methyl 4-(2-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(2-chlorophenyl)sulfanylbutanoate is COC(=O)CCCSc1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)sulfanylbutanoate?
The InChIKey is FVPRMQPCVHBUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-14-11(13)7-4-8-15-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 4-(2-chlorophenyl)sulfanylbutanoate?
methyl 4-(2-chlorophenyl)sulfanylbutanoate has a molecular weight of 244.74 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 43378296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).