2-ethylhexyl 6-sulfanylhexanoate

C14H28O2S — CID 155738868

IUPAC2-ethylhexyl 6-sulfanylhexanoate
SMILESCCCCC(CC)COC(=O)CCCCCS
InChIInChI=1S/C14H28O2S/c1-3-5-9-13(4-2)12-16-14(15)10-7-6-8-11-17/h13,17H,3-12H2,1-2H3
InChIKeyQRVXSSLZDDTAFA-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.24
Rot. Bonds11

About 2-ethylhexyl 6-sulfanylhexanoate

2-ethylhexyl 6-sulfanylhexanoate (PubChem CID 155738868) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 2-ethylhexyl 6-sulfanylhexanoate.

Molecular Properties

Compound Name2-ethylhexyl 6-sulfanylhexanoate
PubChem CID155738868
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name2-ethylhexyl 6-sulfanylhexanoate
SMILESCCCCC(CC)COC(=O)CCCCCS
InChIInChI=1S/C14H28O2S/c1-3-5-9-13(4-2)12-16-14(15)10-7-6-8-11-17/h13,17H,3-12H2,1-2H3
InChIKeyQRVXSSLZDDTAFA-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 6-aminohexanoate
CID 61302097
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 6-sulfanylhexanoate?
The IUPAC name of 2-ethylhexyl 6-sulfanylhexanoate (CID 155738868) is 2-ethylhexyl 6-sulfanylhexanoate.
What is the SMILES notation for 2-ethylhexyl 6-sulfanylhexanoate?
The canonical SMILES for 2-ethylhexyl 6-sulfanylhexanoate is CCCCC(CC)COC(=O)CCCCCS.
What is the InChIKey of 2-ethylhexyl 6-sulfanylhexanoate?
The InChIKey is QRVXSSLZDDTAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-3-5-9-13(4-2)12-16-14(15)10-7-6-8-11-17/h13,17H,3-12H2,1-2H3.
What are the key properties of 2-ethylhexyl 6-sulfanylhexanoate?
2-ethylhexyl 6-sulfanylhexanoate has a molecular weight of 260.44 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 6-sulfanylhexanoate is sourced from PubChem (CID 155738868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).