O-(3-methylpentyl) methanethioate

C7H14OS — CID 87569073

IUPACO-(3-methylpentyl) methanethioate
SMILESCCC(C)CCOC=S
InChIInChI=1S/C7H14OS/c1-3-7(2)4-5-8-6-9/h6-7H,3-5H2,1-2H3
InChIKeyFFDMRMOWLPHYLM-UHFFFAOYSA-N
MW146.26 g/mol
LogP2.40
Rot. Bonds5

About O-(3-methylpentyl) methanethioate

O-(3-methylpentyl) methanethioate (PubChem CID 87569073) has the molecular formula C7H14OS and a molecular weight of 146.26 g/mol. Its IUPAC name is O-(3-methylpentyl) methanethioate.

Molecular Properties

Compound NameO-(3-methylpentyl) methanethioate
PubChem CID87569073
Molecular FormulaC7H14OS
Molecular Weight146.26 g/mol
Exact Mass146.08
IUPAC NameO-(3-methylpentyl) methanethioate
SMILESCCC(C)CCOC=S
InChIInChI=1S/C7H14OS/c1-3-7(2)4-5-8-6-9/h6-7H,3-5H2,1-2H3
InChIKeyFFDMRMOWLPHYLM-UHFFFAOYSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-propoxypentane
CID 123388243
3-methyl-1-(3-methylpentoxymethoxymethoxy)pentane
CID 172857942
bis(3-methylpentoxy)-oxophosphanium
CID 174765578
(3R)-1-(2-fluoroethoxy)-3-methylpentane
CID 130394752
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylpentane
CID 126547555
(2E,4Z)-7-methyl-6-(3-methylpentoxy)octa-2,4-diene
CID 58666227
(5-formyloxy-3-methylpentyl) formate
CID 91318391
(3R,7R)-3,7-dimethylnonane
CID 42626759
1-dimethylphosphoryloxy-3-methylpentane
CID 154090861
3-methylpentanethial
CID 18959784
3-methylpentyl 2-methylbutanoate
CID 3019319
1-methoxy-3-methyl-3-(3-methylpentoxy)pentane
CID 89083438

Frequently Asked Questions

What is the IUPAC name of O-(3-methylpentyl) methanethioate?
The IUPAC name of O-(3-methylpentyl) methanethioate (CID 87569073) is O-(3-methylpentyl) methanethioate.
What is the SMILES notation for O-(3-methylpentyl) methanethioate?
The canonical SMILES for O-(3-methylpentyl) methanethioate is CCC(C)CCOC=S.
What is the InChIKey of O-(3-methylpentyl) methanethioate?
The InChIKey is FFDMRMOWLPHYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-7(2)4-5-8-6-9/h6-7H,3-5H2,1-2H3.
What are the key properties of O-(3-methylpentyl) methanethioate?
O-(3-methylpentyl) methanethioate has a molecular weight of 146.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-methylpentyl) methanethioate is sourced from PubChem (CID 87569073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).