2-[3-methoxypropyl(methyl)amino]butanethial

C9H19NOS — CID 164922340

IUPAC2-[3-methoxypropyl(methyl)amino]butanethial
SMILESCCC(C=S)N(C)CCCOC
InChIInChI=1S/C9H19NOS/c1-4-9(8-12)10(2)6-5-7-11-3/h8-9H,4-7H2,1-3H3
InChIKeyGYPIQPRNYHKMPX-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.73
Rot. Bonds7

About 2-[3-methoxypropyl(methyl)amino]butanethial

2-[3-methoxypropyl(methyl)amino]butanethial (PubChem CID 164922340) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 2-[3-methoxypropyl(methyl)amino]butanethial.

Molecular Properties

Compound Name2-[3-methoxypropyl(methyl)amino]butanethial
PubChem CID164922340
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name2-[3-methoxypropyl(methyl)amino]butanethial
SMILESCCC(C=S)N(C)CCCOC
InChIInChI=1S/C9H19NOS/c1-4-9(8-12)10(2)6-5-7-11-3/h8-9H,4-7H2,1-3H3
InChIKeyGYPIQPRNYHKMPX-UHFFFAOYSA-N
XLogP1.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(3-methoxypropyl)-1-methylsulfanylpropan-2-amine
CID 57579320
O-[3-(diethylamino)propyl] ethanethioate
CID 87132410
3-methoxy-N-methyl-N-(2-methylsulfanylethyl)propan-1-amine
CID 87968660
N-[2-(ethoxymethylsulfanyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 130252612
(1S)-1-[3-[cyclobutyl(methyl)amino]propoxy]ethanethiol
CID 146554986
3-[3-[Ethyl(methyl)amino]propoxy]propane-1-thiol
CID 155402170
N-methyl-3-(3-methylsulfanylpropoxy)-N-propan-2-ylpropan-1-amine
CID 155404977
3-methoxy-N-(3-methoxypropyl)-N-(3-methoxysulfanylpropyl)propan-1-amine
CID 156516427
3-[3-[Cyclopropyl(ethyl)amino]propoxy]propane-1-thiol
CID 170584632
O-methyl 3-(diethylamino)butanethioate
CID 175546499
2-[Butan-2-yl(2-methoxyethyl)amino]ethanethiol
CID 80015488
3-[Ethyl(1-methoxypropan-2-yl)amino]propane-1-thiol
CID 80020565

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxypropyl(methyl)amino]butanethial?
The IUPAC name of 2-[3-methoxypropyl(methyl)amino]butanethial (CID 164922340) is 2-[3-methoxypropyl(methyl)amino]butanethial.
What is the SMILES notation for 2-[3-methoxypropyl(methyl)amino]butanethial?
The canonical SMILES for 2-[3-methoxypropyl(methyl)amino]butanethial is CCC(C=S)N(C)CCCOC.
What is the InChIKey of 2-[3-methoxypropyl(methyl)amino]butanethial?
The InChIKey is GYPIQPRNYHKMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-9(8-12)10(2)6-5-7-11-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-[3-methoxypropyl(methyl)amino]butanethial?
2-[3-methoxypropyl(methyl)amino]butanethial has a molecular weight of 189.32 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxypropyl(methyl)amino]butanethial is sourced from PubChem (CID 164922340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).