(2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate

C15H20O2S — CID 14173490

IUPAC(2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate
SMILESC=C(C)C(CCCSc1ccccc1)OC(C)=O
InChIInChI=1S/C15H20O2S/c1-12(2)15(17-13(3)16)10-7-11-18-14-8-5-4-6-9-14/h4-6,8-9,15H,1,7,10-11H2,2-3H3
InChIKeyMBSLOGDWAYKDPE-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.07
Rot. Bonds7

About (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate

(2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate (PubChem CID 14173490) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate
PubChem CID14173490
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate
SMILESC=C(C)C(CCCSc1ccccc1)OC(C)=O
InChIInChI=1S/C15H20O2S/c1-12(2)15(17-13(3)16)10-7-11-18-14-8-5-4-6-9-14/h4-6,8-9,15H,1,7,10-11H2,2-3H3
InChIKeyMBSLOGDWAYKDPE-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

17277-58-6
CID 123375
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate?
The IUPAC name of (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate (CID 14173490) is (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate.
What is the SMILES notation for (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate?
The canonical SMILES for (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate is C=C(C)C(CCCSc1ccccc1)OC(C)=O.
What is the InChIKey of (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate?
The InChIKey is MBSLOGDWAYKDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-12(2)15(17-13(3)16)10-7-11-18-14-8-5-4-6-9-14/h4-6,8-9,15H,1,7,10-11H2,2-3H3.
What are the key properties of (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate?
(2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate has a molecular weight of 264.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-phenylsulfanylhex-1-en-3-yl) acetate is sourced from PubChem (CID 14173490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).