butyl 2-(1-tridecoxyethylsulfanyl)acetate

C21H42O3S — CID 56992476

IUPACbutyl 2-(1-tridecoxyethylsulfanyl)acetate
SMILESCCCCCCCCCCCCCOC(C)SCC(=O)OCCCC
InChIInChI=1S/C21H42O3S/c1-4-6-8-9-10-11-12-13-14-15-16-18-23-20(3)25-19-21(22)24-17-7-5-2/h20H,4-19H2,1-3H3
InChIKeyZNDITEVOGDPUKI-UHFFFAOYSA-N
MW374.63 g/mol
LogP6.74
Rot. Bonds19

About butyl 2-(1-tridecoxyethylsulfanyl)acetate

butyl 2-(1-tridecoxyethylsulfanyl)acetate (PubChem CID 56992476) has the molecular formula C21H42O3S and a molecular weight of 374.63 g/mol. Its IUPAC name is butyl 2-(1-tridecoxyethylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-(1-tridecoxyethylsulfanyl)acetate
PubChem CID56992476
Molecular FormulaC21H42O3S
Molecular Weight374.63 g/mol
Exact Mass374.29
IUPAC Namebutyl 2-(1-tridecoxyethylsulfanyl)acetate
SMILESCCCCCCCCCCCCCOC(C)SCC(=O)OCCCC
InChIInChI=1S/C21H42O3S/c1-4-6-8-9-10-11-12-13-14-15-16-18-23-20(3)25-19-21(22)24-17-7-5-2/h20H,4-19H2,1-3H3
InChIKeyZNDITEVOGDPUKI-UHFFFAOYSA-N
XLogP6.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
nonyl 3-methylbutanoate
CID 5463914
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
hexyl 3-acetylsulfanylbutanoate
CID 87907665
dodecyl 3-hydroxybutanoate
CID 18955122
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
dihexadecyl butanedioate
CID 3572854

Frequently Asked Questions

What is the IUPAC name of butyl 2-(1-tridecoxyethylsulfanyl)acetate?
The IUPAC name of butyl 2-(1-tridecoxyethylsulfanyl)acetate (CID 56992476) is butyl 2-(1-tridecoxyethylsulfanyl)acetate.
What is the SMILES notation for butyl 2-(1-tridecoxyethylsulfanyl)acetate?
The canonical SMILES for butyl 2-(1-tridecoxyethylsulfanyl)acetate is CCCCCCCCCCCCCOC(C)SCC(=O)OCCCC.
What is the InChIKey of butyl 2-(1-tridecoxyethylsulfanyl)acetate?
The InChIKey is ZNDITEVOGDPUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3S/c1-4-6-8-9-10-11-12-13-14-15-16-18-23-20(3)25-19-21(22)24-17-7-5-2/h20H,4-19H2,1-3H3.
What are the key properties of butyl 2-(1-tridecoxyethylsulfanyl)acetate?
butyl 2-(1-tridecoxyethylsulfanyl)acetate has a molecular weight of 374.63 g/mol, XLogP of 6.74, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1-tridecoxyethylsulfanyl)acetate is sourced from PubChem (CID 56992476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).