(3,7-dimethyl-1-sulfanyloct-6-enyl) acetate

C12H22O2S — CID 118437161

IUPAC(3,7-dimethyl-1-sulfanyloct-6-enyl) acetate
SMILESCC(=O)OC(S)CC(C)CCC=C(C)C
InChIInChI=1S/C12H22O2S/c1-9(2)6-5-7-10(3)8-12(15)14-11(4)13/h6,10,12,15H,5,7-8H2,1-4H3
InChIKeyDJZZAQVSTSNZGM-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.58
Rot. Bonds6

About (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate

(3,7-dimethyl-1-sulfanyloct-6-enyl) acetate (PubChem CID 118437161) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-1-sulfanyloct-6-enyl) acetate
PubChem CID118437161
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name(3,7-dimethyl-1-sulfanyloct-6-enyl) acetate
SMILESCC(=O)OC(S)CC(C)CCC=C(C)C
InChIInChI=1S/C12H22O2S/c1-9(2)6-5-7-10(3)8-12(15)14-11(4)13/h6,10,12,15H,5,7-8H2,1-4H3
InChIKeyDJZZAQVSTSNZGM-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate?
The IUPAC name of (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate (CID 118437161) is (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate.
What is the SMILES notation for (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate?
The canonical SMILES for (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate is CC(=O)OC(S)CC(C)CCC=C(C)C.
What is the InChIKey of (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate?
The InChIKey is DJZZAQVSTSNZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-9(2)6-5-7-10(3)8-12(15)14-11(4)13/h6,10,12,15H,5,7-8H2,1-4H3.
What are the key properties of (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate?
(3,7-dimethyl-1-sulfanyloct-6-enyl) acetate has a molecular weight of 230.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-1-sulfanyloct-6-enyl) acetate is sourced from PubChem (CID 118437161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).