S-methyl 3,7-dimethyloct-6-enethioate

C11H20OS — CID 168654774

IUPACS-methyl 3,7-dimethyloct-6-enethioate
SMILESCSC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C11H20OS/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
InChIKeyGDHWWYRRANQWTN-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.65
Rot. Bonds5

About S-methyl 3,7-dimethyloct-6-enethioate

S-methyl 3,7-dimethyloct-6-enethioate (PubChem CID 168654774) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-methyl 3,7-dimethyloct-6-enethioate.

Molecular Properties

Compound NameS-methyl 3,7-dimethyloct-6-enethioate
PubChem CID168654774
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-methyl 3,7-dimethyloct-6-enethioate
SMILESCSC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C11H20OS/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
InChIKeyGDHWWYRRANQWTN-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 3,7-dimethyloct-6-enethioate?
The IUPAC name of S-methyl 3,7-dimethyloct-6-enethioate (CID 168654774) is S-methyl 3,7-dimethyloct-6-enethioate.
What is the SMILES notation for S-methyl 3,7-dimethyloct-6-enethioate?
The canonical SMILES for S-methyl 3,7-dimethyloct-6-enethioate is CSC(=O)CC(C)CCC=C(C)C.
What is the InChIKey of S-methyl 3,7-dimethyloct-6-enethioate?
The InChIKey is GDHWWYRRANQWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3.
What are the key properties of S-methyl 3,7-dimethyloct-6-enethioate?
S-methyl 3,7-dimethyloct-6-enethioate has a molecular weight of 200.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3,7-dimethyloct-6-enethioate is sourced from PubChem (CID 168654774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).