tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate

C30H58O4S — CID 134207809

IUPACtridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
SMILESCCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-29(31)27-35-28-30(32)34-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyXMQUUIGOPYFQGB-UHFFFAOYSA-N
MW514.86 g/mol
LogP9.43
Rot. Bonds28

About tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate

tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate (PubChem CID 134207809) has the molecular formula C30H58O4S and a molecular weight of 514.86 g/mol. Its IUPAC name is tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate.

Molecular Properties

Compound Nametridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
PubChem CID134207809
Molecular FormulaC30H58O4S
Molecular Weight514.86 g/mol
Exact Mass514.41
IUPAC Nametridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
SMILESCCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-29(31)27-35-28-30(32)34-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyXMQUUIGOPYFQGB-UHFFFAOYSA-N
XLogP9.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.86
LogP ≤ 59.43
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

2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
CID 173301944
CID 173301944
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368
hexane;icosyl octadecanoate
CID 87774688

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate?
The IUPAC name of tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate (CID 134207809) is tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate.
What is the SMILES notation for tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate?
The canonical SMILES for tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate is CCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate?
The InChIKey is XMQUUIGOPYFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-29(31)27-35-28-30(32)34-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate?
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate has a molecular weight of 514.86 g/mol, XLogP of 9.43, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate is sourced from PubChem (CID 134207809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).