1-methylsulfanylhexyl acetate

C9H18O2S — CID 135365333

IUPAC1-methylsulfanylhexyl acetate
SMILESCCCCCC(OC(C)=O)SC
InChIInChI=1S/C9H18O2S/c1-4-5-6-7-9(12-3)11-8(2)10/h9H,4-7H2,1-3H3
InChIKeyCFJUSURZNGXYTI-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.82
Rot. Bonds6

About 1-methylsulfanylhexyl acetate

1-methylsulfanylhexyl acetate (PubChem CID 135365333) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-methylsulfanylhexyl acetate.

Molecular Properties

Compound Name1-methylsulfanylhexyl acetate
PubChem CID135365333
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name1-methylsulfanylhexyl acetate
SMILESCCCCCC(OC(C)=O)SC
InChIInChI=1S/C9H18O2S/c1-4-5-6-7-9(12-3)11-8(2)10/h9H,4-7H2,1-3H3
InChIKeyCFJUSURZNGXYTI-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-acetyloxytetradecyl acetate
CID 88785738
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
3-methylsulfanyldecan-2-one
CID 13111915
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
[(3S)-nonan-3-yl] acetate
CID 76967958
1-iododecyl acetate
CID 155063034
3-hydroxyoctan-2-yl acetate
CID 141290768
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
1-acetyloxybutyl hexanoate
CID 57134714

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylhexyl acetate?
The IUPAC name of 1-methylsulfanylhexyl acetate (CID 135365333) is 1-methylsulfanylhexyl acetate.
What is the SMILES notation for 1-methylsulfanylhexyl acetate?
The canonical SMILES for 1-methylsulfanylhexyl acetate is CCCCCC(OC(C)=O)SC.
What is the InChIKey of 1-methylsulfanylhexyl acetate?
The InChIKey is CFJUSURZNGXYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-5-6-7-9(12-3)11-8(2)10/h9H,4-7H2,1-3H3.
What are the key properties of 1-methylsulfanylhexyl acetate?
1-methylsulfanylhexyl acetate has a molecular weight of 190.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylhexyl acetate is sourced from PubChem (CID 135365333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).