3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol

C11H25NOS — CID 169214839

IUPAC3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol
SMILESCC(C)CN(C)CCCOCCCS
InChIInChI=1S/C11H25NOS/c1-11(2)10-12(3)6-4-7-13-8-5-9-14/h11,14H,4-10H2,1-3H3
InChIKeyWMKRGQWCVBHWQK-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.30
Rot. Bonds9

About 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol

3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol (PubChem CID 169214839) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol.

Molecular Properties

Compound Name3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol
PubChem CID169214839
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol
SMILESCC(C)CN(C)CCCOCCCS
InChIInChI=1S/C11H25NOS/c1-11(2)10-12(3)6-4-7-13-8-5-9-14/h11,14H,4-10H2,1-3H3
InChIKeyWMKRGQWCVBHWQK-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'}

Analyze 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(2-Methylpropan-2-yl)oxymethyl]azetidin-1-yl]ethanethiol
CID 130278942
1-[3-(2-Methylpropoxymethyl)azetidin-1-yl]ethanethiol
CID 130436451
1-[2-(Dipropylamino)ethoxy]ethanethiol
CID 142712929
O-ethyl 3-(diethylamino)-2-methyl-3-sulfanylidenepropanethioate
CID 142771304
3-ethoxy-N-(3-ethoxypropyl)-N-(3-ethoxysulfanylpropyl)propan-1-amine
CID 146249487
1-(3-Pyrrolidin-1-ylpropoxy)ethanethiol
CID 147910064
3-(Diethylamino)-3-ethoxypropane-1-thiol
CID 151125635
4-(Dipropylamino)-4-ethoxybutane-1-thiol
CID 152349695
3-[3-[Ethyl(methyl)amino]propoxy]propane-1-thiol
CID 155402170
3-[(1-Ethylazetidin-3-yl)methoxy]propane-1-thiol
CID 155402171
1-(Disulfanyl)-3-[methyl(3-pent-3-ynoxypropyl)amino]propane-2-thiol
CID 155439379
4-[3-[Methyl(2-methylpropyl)amino]propoxy]butane-2-thiol
CID 155439435

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol?
The IUPAC name of 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol (CID 169214839) is 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol.
What is the SMILES notation for 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol?
The canonical SMILES for 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol is CC(C)CN(C)CCCOCCCS.
What is the InChIKey of 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol?
The InChIKey is WMKRGQWCVBHWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-11(2)10-12(3)6-4-7-13-8-5-9-14/h11,14H,4-10H2,1-3H3.
What are the key properties of 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol?
3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-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 3-[3-[methyl(2-methylpropyl)amino]propoxy]propane-1-thiol is sourced from PubChem (CID 169214839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).