4-propoxypiperidine-1-carbothioic S-acid

C9H17NO2S — CID 169214588

IUPAC4-propoxypiperidine-1-carbothioic S-acid
SMILESCCCOC1CCN(C(=O)S)CC1
InChIInChI=1S/C9H17NO2S/c1-2-7-12-8-3-5-10(6-4-8)9(11)13/h8H,2-7H2,1H3,(H,11,13)
InChIKeyNDIQXNQJQVAUCX-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.93
Rot. Bonds3

About 4-propoxypiperidine-1-carbothioic S-acid

4-propoxypiperidine-1-carbothioic S-acid (PubChem CID 169214588) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 4-propoxypiperidine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-propoxypiperidine-1-carbothioic S-acid
PubChem CID169214588
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name4-propoxypiperidine-1-carbothioic S-acid
SMILESCCCOC1CCN(C(=O)S)CC1
InChIInChI=1S/C9H17NO2S/c1-2-7-12-8-3-5-10(6-4-8)9(11)13/h8H,2-7H2,1H3,(H,11,13)
InChIKeyNDIQXNQJQVAUCX-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butoxypiperidine-1-carboxylic acid
CID 69380286
1-(4-butoxypiperidin-1-yl)propan-1-one
CID 156794583
2-amino-2-methyl-1-(4-propoxyazepan-1-yl)propan-1-one
CID 119321488
(2S)-2-amino-1-(4-propoxyazepan-1-yl)propan-1-one;hydrochloride
CID 119321485
4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid
CID 120673560
2-(4-propoxyazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119184663
1-[4-(2-aminoethoxy)piperidin-1-yl]butan-1-one
CID 82702018
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-(propylamino)ethanone
CID 82695486
(4-propoxyazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119321499
2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride
CID 119780029
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-propoxyethanone
CID 103807741
1-[4-(2-pentoxyethoxy)piperidin-1-yl]propan-1-one
CID 164557491

Frequently Asked Questions

What is the IUPAC name of 4-propoxypiperidine-1-carbothioic S-acid?
The IUPAC name of 4-propoxypiperidine-1-carbothioic S-acid (CID 169214588) is 4-propoxypiperidine-1-carbothioic S-acid.
What is the SMILES notation for 4-propoxypiperidine-1-carbothioic S-acid?
The canonical SMILES for 4-propoxypiperidine-1-carbothioic S-acid is CCCOC1CCN(C(=O)S)CC1.
What is the InChIKey of 4-propoxypiperidine-1-carbothioic S-acid?
The InChIKey is NDIQXNQJQVAUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-7-12-8-3-5-10(6-4-8)9(11)13/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of 4-propoxypiperidine-1-carbothioic S-acid?
4-propoxypiperidine-1-carbothioic S-acid has a molecular weight of 203.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxypiperidine-1-carbothioic S-acid is sourced from PubChem (CID 169214588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).