[1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol

C12H24O3S — CID 103176260

IUPAC[1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol
SMILESCOCCCOCCOCC1(CS)CCC1
InChIInChI=1S/C12H24O3S/c1-13-6-3-7-14-8-9-15-10-12(11-16)4-2-5-12/h16H,2-11H2,1H3
InChIKeyFCXVUDDQQOEWGB-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.16
Rot. Bonds10

About [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol

[1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol (PubChem CID 103176260) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol.

Molecular Properties

Compound Name[1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol
PubChem CID103176260
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name[1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol
SMILESCOCCCOCCOCC1(CS)CCC1
InChIInChI=1S/C12H24O3S/c1-13-6-3-7-14-8-9-15-10-12(11-16)4-2-5-12/h16H,2-11H2,1H3
InChIKeyFCXVUDDQQOEWGB-UHFFFAOYSA-N
XLogP2.16
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol?
The IUPAC name of [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol (CID 103176260) is [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol.
What is the SMILES notation for [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol?
The canonical SMILES for [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol is COCCCOCCOCC1(CS)CCC1.
What is the InChIKey of [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol?
The InChIKey is FCXVUDDQQOEWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-13-6-3-7-14-8-9-15-10-12(11-16)4-2-5-12/h16H,2-11H2,1H3.
What are the key properties of [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol?
[1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol has a molecular weight of 248.39 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-methoxypropoxy)ethoxymethyl]cyclobutyl]methanethiol is sourced from PubChem (CID 103176260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).