1-pentylpyrrolidine-2-carboxylic acid;sulfane

C10H21NO2S — CID 174808239

IUPAC1-pentylpyrrolidine-2-carboxylic acid;sulfane
SMILESCCCCCN1CCCC1C(=O)O.S
InChIInChI=1S/C10H19NO2.H2S/c1-2-3-4-7-11-8-5-6-9(11)10(12)13;/h9H,2-8H2,1H3,(H,12,13);1H2
InChIKeyDRDZQXDHRKPKHQ-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.84
Rot. Bonds5

About 1-pentylpyrrolidine-2-carboxylic acid;sulfane

1-pentylpyrrolidine-2-carboxylic acid;sulfane (PubChem CID 174808239) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-pentylpyrrolidine-2-carboxylic acid;sulfane.

Molecular Properties

Compound Name1-pentylpyrrolidine-2-carboxylic acid;sulfane
PubChem CID174808239
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name1-pentylpyrrolidine-2-carboxylic acid;sulfane
SMILESCCCCCN1CCCC1C(=O)O.S
InChIInChI=1S/C10H19NO2.H2S/c1-2-3-4-7-11-8-5-6-9(11)10(12)13;/h9H,2-8H2,1H3,(H,12,13);1H2
InChIKeyDRDZQXDHRKPKHQ-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
CID 172742310
CID 172742310
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67785488
1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid
CID 65056170
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
1-butylpyrrolidine-2-carboxamide
CID 19388617
acetic acid;(2S)-1-butylpyrrolidine-2-carboxamide
CID 174327126
CID 66737893
CID 66737893
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092
1-(2-aminoethyl)pyrrolidine-2-carboxylic acid
CID 63653380

Frequently Asked Questions

What is the IUPAC name of 1-pentylpyrrolidine-2-carboxylic acid;sulfane?
The IUPAC name of 1-pentylpyrrolidine-2-carboxylic acid;sulfane (CID 174808239) is 1-pentylpyrrolidine-2-carboxylic acid;sulfane.
What is the SMILES notation for 1-pentylpyrrolidine-2-carboxylic acid;sulfane?
The canonical SMILES for 1-pentylpyrrolidine-2-carboxylic acid;sulfane is CCCCCN1CCCC1C(=O)O.S.
What is the InChIKey of 1-pentylpyrrolidine-2-carboxylic acid;sulfane?
The InChIKey is DRDZQXDHRKPKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.H2S/c1-2-3-4-7-11-8-5-6-9(11)10(12)13;/h9H,2-8H2,1H3,(H,12,13);1H2.
What are the key properties of 1-pentylpyrrolidine-2-carboxylic acid;sulfane?
1-pentylpyrrolidine-2-carboxylic acid;sulfane has a molecular weight of 219.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylpyrrolidine-2-carboxylic acid;sulfane is sourced from PubChem (CID 174808239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).