3-(butylsulfanylmethyl)pyrrolidine

C9H19NS — CID 62372662

IUPAC3-(butylsulfanylmethyl)pyrrolidine
SMILESCCCCSCC1CCNC1
InChIInChI=1S/C9H19NS/c1-2-3-6-11-8-9-4-5-10-7-9/h9-10H,2-8H2,1H3
InChIKeyHGHDDLJMGKGFRM-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.13
Rot. Bonds5

About 3-(butylsulfanylmethyl)pyrrolidine

3-(butylsulfanylmethyl)pyrrolidine (PubChem CID 62372662) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-(butylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-(butylsulfanylmethyl)pyrrolidine
PubChem CID62372662
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-(butylsulfanylmethyl)pyrrolidine
SMILESCCCCSCC1CCNC1
InChIInChI=1S/C9H19NS/c1-2-3-6-11-8-9-4-5-10-7-9/h9-10H,2-8H2,1H3
InChIKeyHGHDDLJMGKGFRM-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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

2-Propylthiazolidine
CID 146885
2-Isopropylthiazolidine
CID 146886
2-Isobutylthiazolidine
CID 135445
2-(Pentan-2-yl)-1,3-thiazolidine
CID 218555
5,5-Dimethyl-2-isopropylthiazolidine
CID 15751859
2-Methyl-2-(3-methylbutyl)-1,3-thiazolidine
CID 3058780
Thiazolidine, 5-methyl-2-(1-methylethyl)-
CID 3087735
3-(Methylsulfanyl)pyrrolidine
CID 17805728
3-(Tert-butylsulfanyl)pyrrolidine
CID 67293940
2-(1-Methylpropyl)thiazolidine
CID 525967
3-[(Methylsulfanyl)methyl]pyrrolidine hydrochloride
CID 53621886
3-Methyl-3-[(methylsulfanyl)methyl]pyrrolidine hydrochloride
CID 165590522

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfanylmethyl)pyrrolidine?
The IUPAC name of 3-(butylsulfanylmethyl)pyrrolidine (CID 62372662) is 3-(butylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 3-(butylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 3-(butylsulfanylmethyl)pyrrolidine is CCCCSCC1CCNC1.
What is the InChIKey of 3-(butylsulfanylmethyl)pyrrolidine?
The InChIKey is HGHDDLJMGKGFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-2-3-6-11-8-9-4-5-10-7-9/h9-10H,2-8H2,1H3.
What are the key properties of 3-(butylsulfanylmethyl)pyrrolidine?
3-(butylsulfanylmethyl)pyrrolidine has a molecular weight of 173.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 62372662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).