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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Related Compounds

7-methyl-3,6-dimethylideneoct-1-ene
CID 102247656
2-methyldecane-3-thione
CID 57032635
7-methyl-6-methylideneoctan-1-amine
CID 129099714
8-methyl-7-methylidenenonan-1-amine
CID 174252779
2,6-dimethyl-5-methylideneheptan-2-ol
CID 170201148
ethane;(Z)-3-ethyl-7-methyl-6-methylideneoct-2-ene;prop-1-ene
CID 178040036
N,6-dimethyl-5-methylidene-N-propan-2-ylheptan-1-amine
CID 166800635
2,18-dimethyl-3-methylideneicosane
CID 123398512
12-methyl-11-methylidene-N-propan-2-yltridecan-1-amine
CID 138727244
5-methyl-4-methylidenehexan-2-amine
CID 126496913
N,13-dimethyl-12-methylidene-N-(3-methylpent-1-en-2-yl)tetradecan-1-amine
CID 155245297
2,6,6-trimethyl-3-methylideneundecane
CID 123351712

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).