O-dodecyl heptanethioate

C19H38OS — CID 140990759

IUPACO-dodecyl heptanethioate
SMILESCCCCCCCCCCCCOC(=S)CCCCCC
InChIInChI=1S/C19H38OS/c1-3-5-7-9-10-11-12-13-14-16-18-20-19(21)17-15-8-6-4-2/h3-18H2,1-2H3
InChIKeyGUWMUIJEIBLTKS-UHFFFAOYSA-N
MW314.58 g/mol
LogP7.22
Rot. Bonds16

About O-dodecyl heptanethioate

O-dodecyl heptanethioate (PubChem CID 140990759) has the molecular formula C19H38OS and a molecular weight of 314.58 g/mol. Its IUPAC name is O-dodecyl heptanethioate.

Molecular Properties

Compound NameO-dodecyl heptanethioate
PubChem CID140990759
Molecular FormulaC19H38OS
Molecular Weight314.58 g/mol
Exact Mass314.26
IUPAC NameO-dodecyl heptanethioate
SMILESCCCCCCCCCCCCOC(=S)CCCCCC
InChIInChI=1S/C19H38OS/c1-3-5-7-9-10-11-12-13-14-16-18-20-19(21)17-15-8-6-4-2/h3-18H2,1-2H3
InChIKeyGUWMUIJEIBLTKS-UHFFFAOYSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-heptadecyl pentanethioate
CID 139806129
O-propyl hexanethioate
CID 139806160
O-ethyl nonanethioate
CID 54419775
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
O-(3-triethoxysilylpropyl) octadecanethioate
CID 87778386
sodium 4-dodecoxy-4-sulfanylidenebutanoate
CID 141056422
sodium 4-octoxy-4-sulfanylidenebutanoate
CID 140981960
disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)
CID 86736515
O-pentyl 2-iodoethanethioate
CID 151323830
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate
CID 54287553
O-tridecyl ethanethioate
CID 140979354

Frequently Asked Questions

What is the IUPAC name of O-dodecyl heptanethioate?
The IUPAC name of O-dodecyl heptanethioate (CID 140990759) is O-dodecyl heptanethioate.
What is the SMILES notation for O-dodecyl heptanethioate?
The canonical SMILES for O-dodecyl heptanethioate is CCCCCCCCCCCCOC(=S)CCCCCC.
What is the InChIKey of O-dodecyl heptanethioate?
The InChIKey is GUWMUIJEIBLTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38OS/c1-3-5-7-9-10-11-12-13-14-16-18-20-19(21)17-15-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of O-dodecyl heptanethioate?
O-dodecyl heptanethioate has a molecular weight of 314.58 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-dodecyl heptanethioate is sourced from PubChem (CID 140990759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).