1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol

C12H25NOS — CID 115758845

IUPAC1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol
SMILESCCSCCCN1CCCC1CC(C)O
InChIInChI=1S/C12H25NOS/c1-3-15-9-5-8-13-7-4-6-12(13)10-11(2)14/h11-12,14H,3-10H2,1-2H3
InChIKeyDWFFDWODJRBICF-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.36
Rot. Bonds7

About 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol

1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 115758845) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol
PubChem CID115758845
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol
SMILESCCSCCCN1CCCC1CC(C)O
InChIInChI=1S/C12H25NOS/c1-3-15-9-5-8-13-7-4-6-12(13)10-11(2)14/h11-12,14H,3-10H2,1-2H3
InChIKeyDWFFDWODJRBICF-UHFFFAOYSA-N
XLogP2.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-hydroxypropyl)pyrrolidin-2-yl]propan-2-ol
CID 115758768
1-(1-heptylazepan-2-yl)propan-2-ol
CID 114338882
1-(1-pent-4-enylpiperidin-2-yl)propan-2-ol
CID 114338062
[1-(2-ethylsulfanylethyl)pyrrolidin-2-yl]methanamine
CID 112702102
1-[1-(2-cyclopropylethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758812
[1-(2-ethylsulfanylethyl)pyrrolidin-2-yl]methanol
CID 115645119
1-(1-ethylpiperidin-2-yl)propan-2-ol
CID 21153789
1-[1-(2-piperidin-1-ylethyl)piperidin-2-yl]propan-2-ol
CID 114337974
ethyl 6-[2-(2-hydroxypropyl)piperidin-1-yl]hexanoate
CID 114337967
1-[1-[2-(dimethylamino)ethyl]azepan-2-yl]propan-2-ol
CID 114338880
1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolidin-2-yl]propan-2-ol
CID 114338597
1-(3-fluoropropyl)-2-(2-methylpropyl)pyrrolidine
CID 163972118

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol (CID 115758845) is 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol is CCSCCCN1CCCC1CC(C)O.
What is the InChIKey of 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol?
The InChIKey is DWFFDWODJRBICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-15-9-5-8-13-7-4-6-12(13)10-11(2)14/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol?
1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethylsulfanylpropyl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 115758845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).