4,6,6-trimethyl-1-methylsulfanylheptane

C11H24S — CID 130294531

IUPAC4,6,6-trimethyl-1-methylsulfanylheptane
SMILESCSCCCC(C)CC(C)(C)C
InChIInChI=1S/C11H24S/c1-10(7-6-8-12-5)9-11(2,3)4/h10H,6-9H2,1-5H3
InChIKeyIBRVANARJDAEHZ-UHFFFAOYSA-N
MW188.38 g/mol
LogP4.20
Rot. Bonds5

About 4,6,6-trimethyl-1-methylsulfanylheptane

4,6,6-trimethyl-1-methylsulfanylheptane (PubChem CID 130294531) has the molecular formula C11H24S and a molecular weight of 188.38 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-methylsulfanylheptane.

Molecular Properties

Compound Name4,6,6-trimethyl-1-methylsulfanylheptane
PubChem CID130294531
Molecular FormulaC11H24S
Molecular Weight188.38 g/mol
Exact Mass188.16
IUPAC Name4,6,6-trimethyl-1-methylsulfanylheptane
SMILESCSCCCC(C)CC(C)(C)C
InChIInChI=1S/C11H24S/c1-10(7-6-8-12-5)9-11(2,3)4/h10H,6-9H2,1-5H3
InChIKeyIBRVANARJDAEHZ-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(4R)-2,2,4,8-tetramethylnonane
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hexane;2,2,4-trimethyloctane
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2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
1-ethylsulfanyl-3,5,5-trimethylhexane
CID 19076963
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
6,8,8-trimethylnon-1-ene
CID 55273877
1-hexylsulfanyl-3,5,5-trimethylhexane
CID 19076993
ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane
CID 160854637
6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine
CID 91203212
3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
CID 58682902

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-methylsulfanylheptane?
The IUPAC name of 4,6,6-trimethyl-1-methylsulfanylheptane (CID 130294531) is 4,6,6-trimethyl-1-methylsulfanylheptane.
What is the SMILES notation for 4,6,6-trimethyl-1-methylsulfanylheptane?
The canonical SMILES for 4,6,6-trimethyl-1-methylsulfanylheptane is CSCCCC(C)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethyl-1-methylsulfanylheptane?
The InChIKey is IBRVANARJDAEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S/c1-10(7-6-8-12-5)9-11(2,3)4/h10H,6-9H2,1-5H3.
What are the key properties of 4,6,6-trimethyl-1-methylsulfanylheptane?
4,6,6-trimethyl-1-methylsulfanylheptane has a molecular weight of 188.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-methylsulfanylheptane is sourced from PubChem (CID 130294531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).