dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate

C19H38O4S — CID 153290391

IUPACdodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)CSCC(O)CO
InChIInChI=1S/C19H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-23-19(22)17(2)15-24-16-18(21)14-20/h17-18,20-21H,3-16H2,1-2H3
InChIKeyFNRUYZWYRRNRMI-UHFFFAOYSA-N
MW362.58 g/mol
LogP4.17
Rot. Bonds17

About dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate

dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate (PubChem CID 153290391) has the molecular formula C19H38O4S and a molecular weight of 362.58 g/mol. Its IUPAC name is dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namedodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate
PubChem CID153290391
Molecular FormulaC19H38O4S
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Namedodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)CSCC(O)CO
InChIInChI=1S/C19H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-23-19(22)17(2)15-24-16-18(21)14-20/h17-18,20-21H,3-16H2,1-2H3
InChIKeyFNRUYZWYRRNRMI-UHFFFAOYSA-N
XLogP4.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester
CID 108250
3-(3-Oxo-3-tridecoxypropyl)sulfanylpropanoic acid
CID 415121
3-(3-Dodecoxy-3-oxopropyl)sulfanylpropanoic acid
CID 22335783
3-(3-Octadecoxy-3-oxopropyl)sulfanylpropanoic acid
CID 22335784
3-(3-Oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
3-S-octadecyl-2-O-palmitoyl-3-thio-sn-glycerol
CID 129726761
((2-Hydroxytetradecyl)thio)acetic acid
CID 3020346
3-((2-Hydroxytetradecyl)thio)propionic acid
CID 3020348
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 89022116
Octan-2-yl 3-(3-octan-2-yloxy-3-oxopropyl)sulfanylpropanoate
CID 256375
6,7-Bis(palmitoyloxy)-2-methyl-4-thiaheptanoic acid
CID 10532476
[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate
CID 13005872

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate?
The IUPAC name of dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate (CID 153290391) is dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate?
The canonical SMILES for dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate is CCCCCCCCCCCCOC(=O)C(C)CSCC(O)CO.
What is the InChIKey of dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate?
The InChIKey is FNRUYZWYRRNRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-23-19(22)17(2)15-24-16-18(21)14-20/h17-18,20-21H,3-16H2,1-2H3.
What are the key properties of dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate?
dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate has a molecular weight of 362.58 g/mol, XLogP of 4.17, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 153290391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).