(2S)-2-(butylsulfanylmethyl)pyrrolidine

C9H19NS — CID 102820326

IUPAC(2S)-2-(butylsulfanylmethyl)pyrrolidine
SMILESCCCCSC[C@@H]1CCCN1
InChIInChI=1S/C9H19NS/c1-2-3-7-11-8-9-5-4-6-10-9/h9-10H,2-8H2,1H3/t9-/m0/s1
InChIKeyALPLVIMQCQPPCD-VIFPVBQESA-N
MW173.32 g/mol
LogP2.27
Rot. Bonds5

About (2S)-2-(butylsulfanylmethyl)pyrrolidine

(2S)-2-(butylsulfanylmethyl)pyrrolidine (PubChem CID 102820326) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is (2S)-2-(butylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(butylsulfanylmethyl)pyrrolidine
PubChem CID102820326
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name(2S)-2-(butylsulfanylmethyl)pyrrolidine
SMILESCCCCSC[C@@H]1CCCN1
InChIInChI=1S/C9H19NS/c1-2-3-7-11-8-9-5-4-6-10-9/h9-10H,2-8H2,1H3/t9-/m0/s1
InChIKeyALPLVIMQCQPPCD-VIFPVBQESA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.27
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

(2S)-2-(propylsulfanylmethyl)pyrrolidine
CID 102820309
(2S)-2-hexylpyrrolidine
CID 7047826
ethane;2-propylpyrrolidine
CID 143349498
ethane;(2R)-2-propylpyrrolidine
CID 155717204
(2R)-2-(octoxymethyl)pyrrolidine
CID 102820024
N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]butan-1-amine
CID 22689623
N-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]butan-1-amine
CID 28598118
2-(3-methylsulfanylpropyl)pyrrolidine
CID 62479260
2-tetradecylpiperidine
CID 151771246
1-(3-pyrrolidin-2-ylpropylsulfanyl)propan-2-amine
CID 66217435
2-(2-methylsulfanylethyl)pyrrolidine
CID 81142989
2-heptadecylazepane
CID 4009189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfanylmethyl)pyrrolidine?
The IUPAC name of (2S)-2-(butylsulfanylmethyl)pyrrolidine (CID 102820326) is (2S)-2-(butylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(butylsulfanylmethyl)pyrrolidine?
The canonical SMILES for (2S)-2-(butylsulfanylmethyl)pyrrolidine is CCCCSC[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-(butylsulfanylmethyl)pyrrolidine?
The InChIKey is ALPLVIMQCQPPCD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NS/c1-2-3-7-11-8-9-5-4-6-10-9/h9-10H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-(butylsulfanylmethyl)pyrrolidine?
(2S)-2-(butylsulfanylmethyl)pyrrolidine has a molecular weight of 173.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 102820326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).