methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate

C9H15NO2S2 — CID 576651

IUPACmethyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate
SMILESCOC(=O)CCCCSC1=NCCS1
InChIInChI=1S/C9H15NO2S2/c1-12-8(11)4-2-3-6-13-9-10-5-7-14-9/h2-7H2,1H3
InChIKeyQUFMJTOEBNGXQZ-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.17
Rot. Bonds5

About methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate

methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate (PubChem CID 576651) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate
PubChem CID576651
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Namemethyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate
SMILESCOC(=O)CCCCSC1=NCCS1
InChIInChI=1S/C9H15NO2S2/c1-12-8(11)4-2-3-6-13-9-10-5-7-14-9/h2-7H2,1H3
InChIKeyQUFMJTOEBNGXQZ-UHFFFAOYSA-N
XLogP2.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid
CID 70912750
methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate
CID 70914818
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 5-[(2-butyl-1,3-dihydro-1,2,4-triazol-5-yl)sulfanyl]pentanoate
CID 139668630
methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methyl-2-pyridinyl)propanamide
CID 23945444
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate?
The IUPAC name of methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate (CID 576651) is methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate.
What is the SMILES notation for methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate?
The canonical SMILES for methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate is COC(=O)CCCCSC1=NCCS1.
What is the InChIKey of methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate?
The InChIKey is QUFMJTOEBNGXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-12-8(11)4-2-3-6-13-9-10-5-7-14-9/h2-7H2,1H3.
What are the key properties of methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate?
methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate has a molecular weight of 233.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate is sourced from PubChem (CID 576651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).