dodecan-3-ylsulfanyl 2-methylpropanoate

C16H32O2S — CID 90032469

IUPACdodecan-3-ylsulfanyl 2-methylpropanoate
SMILESCCCCCCCCCC(CC)SOC(=O)C(C)C
InChIInChI=1S/C16H32O2S/c1-5-7-8-9-10-11-12-13-15(6-2)19-18-16(17)14(3)4/h14-15H,5-13H2,1-4H3
InChIKeyLUCQVIZVKPGLLL-UHFFFAOYSA-N
MW288.50 g/mol
LogP5.75
Rot. Bonds12

About dodecan-3-ylsulfanyl 2-methylpropanoate

dodecan-3-ylsulfanyl 2-methylpropanoate (PubChem CID 90032469) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is dodecan-3-ylsulfanyl 2-methylpropanoate.

Molecular Properties

Compound Namedodecan-3-ylsulfanyl 2-methylpropanoate
PubChem CID90032469
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Namedodecan-3-ylsulfanyl 2-methylpropanoate
SMILESCCCCCCCCCC(CC)SOC(=O)C(C)C
InChIInChI=1S/C16H32O2S/c1-5-7-8-9-10-11-12-13-15(6-2)19-18-16(17)14(3)4/h14-15H,5-13H2,1-4H3
InChIKeyLUCQVIZVKPGLLL-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-hexadecan-3-yl (2S)-2-aminopropanethioate
CID 57151593
nonan-3-yl 2-methylpropanoate
CID 141408471
bis(2-methylnonyl) butanedioate
CID 87342717
3-nonan-3-ylsulfanylnonane
CID 54313022
2-methyloctyl 2-methylbutanoate
CID 135224852
2-methylundecyl undecanoate
CID 71429255
tridec-1-en-4-ylsulfanyl propanoate
CID 173011429
diethyl 2-(2-methyloctadecanoyloxysulfanyl)butanedioate
CID 54386419
dipropan-2-yl 2-octylpropanedioate
CID 18370785
2-octan-3-ylsulfanylacetic acid
CID 146585944
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
S-triacontan-13-yl propanethioate
CID 57225678

Frequently Asked Questions

What is the IUPAC name of dodecan-3-ylsulfanyl 2-methylpropanoate?
The IUPAC name of dodecan-3-ylsulfanyl 2-methylpropanoate (CID 90032469) is dodecan-3-ylsulfanyl 2-methylpropanoate.
What is the SMILES notation for dodecan-3-ylsulfanyl 2-methylpropanoate?
The canonical SMILES for dodecan-3-ylsulfanyl 2-methylpropanoate is CCCCCCCCCC(CC)SOC(=O)C(C)C.
What is the InChIKey of dodecan-3-ylsulfanyl 2-methylpropanoate?
The InChIKey is LUCQVIZVKPGLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-5-7-8-9-10-11-12-13-15(6-2)19-18-16(17)14(3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of dodecan-3-ylsulfanyl 2-methylpropanoate?
dodecan-3-ylsulfanyl 2-methylpropanoate has a molecular weight of 288.50 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-3-ylsulfanyl 2-methylpropanoate is sourced from PubChem (CID 90032469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).