ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol

C11H25NOS — CID 172620408

IUPACethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol
SMILESCC.CC(S)CN1CC(C)C(CO)C1
InChIInChI=1S/C9H19NOS.C2H6/c1-7-3-10(4-8(2)12)5-9(7)6-11;1-2/h7-9,11-12H,3-6H2,1-2H3;1-2H3
InChIKeyNJOXFDYOKPGFHS-UHFFFAOYSA-N
MW219.39 g/mol
LogP1.89
Rot. Bonds3

About ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol

ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol (PubChem CID 172620408) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Nameethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol
PubChem CID172620408
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Nameethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol
SMILESCC.CC(S)CN1CC(C)C(CO)C1
InChIInChI=1S/C9H19NOS.C2H6/c1-7-3-10(4-8(2)12)5-9(7)6-11;1-2/h7-9,11-12H,3-6H2,1-2H3;1-2H3
InChIKeyNJOXFDYOKPGFHS-UHFFFAOYSA-N
XLogP1.89
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-isopentyl-3-hydroxymethylpyrrolidine
CID 10241251
(1-Isobutylpyrrolidin-3-yl)methanol
CID 17999086
(1-Propylpyrrolidin-3-yl)methanol
CID 24275424
(1-Butylpyrrolidin-3-yl)methanol
CID 24275426
[(3S)-1-propylpyrrolidin-3-yl]methanol
CID 42258679
[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanol
CID 42258701
[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methanol
CID 42258703
4-Pyrrolidin-1-yl-2-sulfanylbutan-1-ol
CID 88718008
Ethane;(1-methylpyrrolidin-3-yl)methanol
CID 91267134
[1-(2-Sulfanylethyl)pyrrolidin-3-yl]methanol
CID 112629441
[(3S,4S)-4-methyl-1-propylpyrrolidin-3-yl]methanol
CID 126987318
[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]methanol
CID 130194971

Frequently Asked Questions

What is the IUPAC name of ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol?
The IUPAC name of ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol (CID 172620408) is ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol is CC.CC(S)CN1CC(C)C(CO)C1.
What is the InChIKey of ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol?
The InChIKey is NJOXFDYOKPGFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS.C2H6/c1-7-3-10(4-8(2)12)5-9(7)6-11;1-2/h7-9,11-12H,3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol?
ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol has a molecular weight of 219.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-methyl-1-(2-sulfanylpropyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 172620408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).