2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol

C12H27NOS — CID 123981682

IUPAC2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol
SMILESCCCCN(CC(S)OC)C(C)C(C)C
InChIInChI=1S/C12H27NOS/c1-6-7-8-13(9-12(15)14-5)11(4)10(2)3/h10-12,15H,6-9H2,1-5H3
InChIKeyDJFFWYRQQNPANJ-UHFFFAOYSA-N
MW233.42 g/mol
LogP3.04
Rot. Bonds8

About 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol

2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol (PubChem CID 123981682) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol.

Molecular Properties

Compound Name2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol
PubChem CID123981682
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol
SMILESCCCCN(CC(S)OC)C(C)C(C)C
InChIInChI=1S/C12H27NOS/c1-6-7-8-13(9-12(15)14-5)11(4)10(2)3/h10-12,15H,6-9H2,1-5H3
InChIKeyDJFFWYRQQNPANJ-UHFFFAOYSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol?
The IUPAC name of 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol (CID 123981682) is 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol.
What is the SMILES notation for 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol?
The canonical SMILES for 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol is CCCCN(CC(S)OC)C(C)C(C)C.
What is the InChIKey of 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol?
The InChIKey is DJFFWYRQQNPANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-6-7-8-13(9-12(15)14-5)11(4)10(2)3/h10-12,15H,6-9H2,1-5H3.
What are the key properties of 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol?
2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol has a molecular weight of 233.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(3-methylbutan-2-yl)amino]-1-methoxyethanethiol is sourced from PubChem (CID 123981682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).