(3S)-3-(2-hexylsulfanylethyl)pyrrolidine

C12H25NS — CID 144571572

IUPAC(3S)-3-(2-hexylsulfanylethyl)pyrrolidine
SMILESCCCCCCSCC[C@@H]1CCNC1
InChIInChI=1S/C12H25NS/c1-2-3-4-5-9-14-10-7-12-6-8-13-11-12/h12-13H,2-11H2,1H3/t12-/m0/s1
InChIKeyOSFURUUYCHTQCA-LBPRGKRZSA-N
MW215.41 g/mol
LogP3.30
Rot. Bonds8

About (3S)-3-(2-hexylsulfanylethyl)pyrrolidine

(3S)-3-(2-hexylsulfanylethyl)pyrrolidine (PubChem CID 144571572) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is (3S)-3-(2-hexylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(2-hexylsulfanylethyl)pyrrolidine
PubChem CID144571572
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name(3S)-3-(2-hexylsulfanylethyl)pyrrolidine
SMILESCCCCCCSCC[C@@H]1CCNC1
InChIInChI=1S/C12H25NS/c1-2-3-4-5-9-14-10-7-12-6-8-13-11-12/h12-13H,2-11H2,1H3/t12-/m0/s1
InChIKeyOSFURUUYCHTQCA-LBPRGKRZSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.30
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-Pentyl-1,3-thiazolidine
CID 218690
2-Butyl-2-methyl-1,3-thiazolidine
CID 120766
Thiazolidine, 2-heptyl-
CID 120772
2-(Pentan-2-yl)-1,3-thiazolidine
CID 218555
Thiazolidine, 2-nonyl-
CID 3087731
2-Methyl-2-(3-methylbutyl)-1,3-thiazolidine
CID 3058780
2-Cyclohexyl-5-methyl-1,3-thiazolidine
CID 3087736
5-Methyl-2-nonyl-1,3-thiazolidine
CID 3087737
3-(Tert-butylsulfanyl)pyrrolidine
CID 67293940
Thiazolidine, 2-hexyl-
CID 525968
4-[(Ethylsulfanyl)methyl]piperidine
CID 61683930
2-Octylthiazolidine
CID 525969

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hexylsulfanylethyl)pyrrolidine?
The IUPAC name of (3S)-3-(2-hexylsulfanylethyl)pyrrolidine (CID 144571572) is (3S)-3-(2-hexylsulfanylethyl)pyrrolidine.
What is the SMILES notation for (3S)-3-(2-hexylsulfanylethyl)pyrrolidine?
The canonical SMILES for (3S)-3-(2-hexylsulfanylethyl)pyrrolidine is CCCCCCSCC[C@@H]1CCNC1.
What is the InChIKey of (3S)-3-(2-hexylsulfanylethyl)pyrrolidine?
The InChIKey is OSFURUUYCHTQCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H25NS/c1-2-3-4-5-9-14-10-7-12-6-8-13-11-12/h12-13H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-(2-hexylsulfanylethyl)pyrrolidine?
(3S)-3-(2-hexylsulfanylethyl)pyrrolidine has a molecular weight of 215.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hexylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 144571572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).