(3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate

C15H28O2S — CID 14153384

IUPAC(3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)CCSC(C)C
InChIInChI=1S/C15H28O2S/c1-12(2)8-7-9-15(6,17-14(5)16)10-11-18-13(3)4/h8,13H,7,9-11H2,1-6H3
InChIKeyVIYRCOSSCPLLJV-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.59
Rot. Bonds8

About (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate

(3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate (PubChem CID 14153384) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate
PubChem CID14153384
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name(3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)CCSC(C)C
InChIInChI=1S/C15H28O2S/c1-12(2)8-7-9-15(6,17-14(5)16)10-11-18-13(3)4/h8,13H,7,9-11H2,1-6H3
InChIKeyVIYRCOSSCPLLJV-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl] acetate
CID 10901748
[(6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 14153374
[(3R,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 14153375
[(3S,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 58630883
(3,7,11,15-Tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl) acetate
CID 72727602
[(3R)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 91206466
(3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate
CID 118437129
2-(7-Thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
CID 156682378
2-(3-Methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
CID 156682385
2-(3-Ethyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
CID 156682393
[(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate
CID 11045781
[(2S,3S)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate
CID 15485256

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate?
The IUPAC name of (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate (CID 14153384) is (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate.
What is the SMILES notation for (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate?
The canonical SMILES for (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate is CC(=O)OC(C)(CCC=C(C)C)CCSC(C)C.
What is the InChIKey of (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate?
The InChIKey is VIYRCOSSCPLLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-12(2)8-7-9-15(6,17-14(5)16)10-11-18-13(3)4/h8,13H,7,9-11H2,1-6H3.
What are the key properties of (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate?
(3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate has a molecular weight of 272.45 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate is sourced from PubChem (CID 14153384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).