5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol

C11H25NOS — CID 81063902

IUPAC5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol
SMILESCCOCCN(C)CCC(C)CCS
InChIInChI=1S/C11H25NOS/c1-4-13-9-8-12(3)7-5-11(2)6-10-14/h11,14H,4-10H2,1-3H3
InChIKeyVMCDLNOEQPHTHH-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.30
Rot. Bonds9

About 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol

5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol (PubChem CID 81063902) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol.

Molecular Properties

Compound Name5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol
PubChem CID81063902
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol
SMILESCCOCCN(C)CCC(C)CCS
InChIInChI=1S/C11H25NOS/c1-4-13-9-8-12(3)7-5-11(2)6-10-14/h11,14H,4-10H2,1-3H3
InChIKeyVMCDLNOEQPHTHH-UHFFFAOYSA-N
XLogP2.30
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol?
The IUPAC name of 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol (CID 81063902) is 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol.
What is the SMILES notation for 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol?
The canonical SMILES for 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol is CCOCCN(C)CCC(C)CCS.
What is the InChIKey of 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol?
The InChIKey is VMCDLNOEQPHTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-4-13-9-8-12(3)7-5-11(2)6-10-14/h11,14H,4-10H2,1-3H3.
What are the key properties of 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol?
5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol has a molecular weight of 219.39 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol is sourced from PubChem (CID 81063902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).