[(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate

C17H32O3S — CID 118524265

IUPAC[(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate
SMILESCCCCCCCCCCC[C@H](CC(=S)OCC)OC=O
InChIInChI=1S/C17H32O3S/c1-3-5-6-7-8-9-10-11-12-13-16(20-15-18)14-17(21)19-4-2/h15-16H,3-14H2,1-2H3/t16-/m1/s1
InChIKeyKFGSTGLIHKGZRK-MRXNPFEDSA-N
MW316.51 g/mol
LogP5.20
Rot. Bonds15

About [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate

[(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate (PubChem CID 118524265) has the molecular formula C17H32O3S and a molecular weight of 316.51 g/mol. Its IUPAC name is [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate.

Molecular Properties

Compound Name[(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate
PubChem CID118524265
Molecular FormulaC17H32O3S
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Name[(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate
SMILESCCCCCCCCCCC[C@H](CC(=S)OCC)OC=O
InChIInChI=1S/C17H32O3S/c1-3-5-6-7-8-9-10-11-12-13-16(20-15-18)14-17(21)19-4-2/h15-16H,3-14H2,1-2H3/t16-/m1/s1
InChIKeyKFGSTGLIHKGZRK-MRXNPFEDSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 171797323
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pentyl 7-amino-3-formyloxyheptanoate
CID 158184201
[(2S,6R)-2-hydroxyundecan-6-yl] formate
CID 23230297
1-aminooctyl formate
CID 174824755
1-hydroxyoctyl formate
CID 54104225
[(10S)-tricos-6-yn-10-yl] formate
CID 101000921
tetratriaconta-3,6,25,28-tetraen-16-yl formate
CID 91592372
O-ethyl nonanethioate
CID 54419775
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate?
The IUPAC name of [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate (CID 118524265) is [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate.
What is the SMILES notation for [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate?
The canonical SMILES for [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate is CCCCCCCCCCC[C@H](CC(=S)OCC)OC=O.
What is the InChIKey of [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate?
The InChIKey is KFGSTGLIHKGZRK-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H32O3S/c1-3-5-6-7-8-9-10-11-12-13-16(20-15-18)14-17(21)19-4-2/h15-16H,3-14H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate?
[(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate has a molecular weight of 316.51 g/mol, XLogP of 5.20, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate is sourced from PubChem (CID 118524265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).