2,7-dimethyl-6-methylideneoctane-3-thione

C11H20S — CID 129154835

IUPAC2,7-dimethyl-6-methylideneoctane-3-thione
SMILESC=C(CCC(=S)C(C)C)C(C)C
InChIInChI=1S/C11H20S/c1-8(2)10(5)6-7-11(12)9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyQEDNZCLHDNPAIY-UHFFFAOYSA-N
MW184.35 g/mol
LogP4.00
Rot. Bonds5

About 2,7-dimethyl-6-methylideneoctane-3-thione

2,7-dimethyl-6-methylideneoctane-3-thione (PubChem CID 129154835) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 2,7-dimethyl-6-methylideneoctane-3-thione.

Molecular Properties

Compound Name2,7-dimethyl-6-methylideneoctane-3-thione
PubChem CID129154835
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name2,7-dimethyl-6-methylideneoctane-3-thione
SMILESC=C(CCC(=S)C(C)C)C(C)C
InChIInChI=1S/C11H20S/c1-8(2)10(5)6-7-11(12)9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyQEDNZCLHDNPAIY-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-6-methylideneoctane-3-thione?
The IUPAC name of 2,7-dimethyl-6-methylideneoctane-3-thione (CID 129154835) is 2,7-dimethyl-6-methylideneoctane-3-thione.
What is the SMILES notation for 2,7-dimethyl-6-methylideneoctane-3-thione?
The canonical SMILES for 2,7-dimethyl-6-methylideneoctane-3-thione is C=C(CCC(=S)C(C)C)C(C)C.
What is the InChIKey of 2,7-dimethyl-6-methylideneoctane-3-thione?
The InChIKey is QEDNZCLHDNPAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-8(2)10(5)6-7-11(12)9(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2,7-dimethyl-6-methylideneoctane-3-thione?
2,7-dimethyl-6-methylideneoctane-3-thione has a molecular weight of 184.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-6-methylideneoctane-3-thione is sourced from PubChem (CID 129154835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).