5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid

C14H18O4S — CID 117097914

IUPAC5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
SMILESCOC(=O)c1cccc(CSCCCCC(=O)O)c1
InChIInChI=1S/C14H18O4S/c1-18-14(17)12-6-4-5-11(9-12)10-19-8-3-2-7-13(15)16/h4-6,9H,2-3,7-8,10H2,1H3,(H,15,16)
InChIKeyDMJPBFZBVRFLBW-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.96
Rot. Bonds8

About 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid

5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid (PubChem CID 117097914) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
PubChem CID117097914
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
SMILESCOC(=O)c1cccc(CSCCCCC(=O)O)c1
InChIInChI=1S/C14H18O4S/c1-18-14(17)12-6-4-5-11(9-12)10-19-8-3-2-7-13(15)16/h4-6,9H,2-3,7-8,10H2,1H3,(H,15,16)
InChIKeyDMJPBFZBVRFLBW-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate
CID 34504925
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
CID 117098055
4-benzylsulfanylbutanoic acid
CID 22388924
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 8-benzylsulfanyl-3-oxooctanoate
CID 155578750
4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid
CID 133143643

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid?
The IUPAC name of 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid (CID 117097914) is 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid is COC(=O)c1cccc(CSCCCCC(=O)O)c1.
What is the InChIKey of 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid?
The InChIKey is DMJPBFZBVRFLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-18-14(17)12-6-4-5-11(9-12)10-19-8-3-2-7-13(15)16/h4-6,9H,2-3,7-8,10H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid?
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid is sourced from PubChem (CID 117097914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).