(2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine

C11H22N2S — CID 67622840

IUPAC(2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine
SMILESCCCCC[C@@H]1N=C(N)[C@H](SC)[C@@H]1C
InChIInChI=1S/C11H22N2S/c1-4-5-6-7-9-8(2)10(14-3)11(12)13-9/h8-10H,4-7H2,1-3H3,(H2,12,13)/t8-,9+,10-/m1/s1
InChIKeyBESHELCLUDUVMS-KXUCPTDWSA-N
MW214.38 g/mol
LogP2.67
Rot. Bonds5

About (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine

(2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 67622840) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound Name(2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID67622840
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name(2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine
SMILESCCCCC[C@@H]1N=C(N)[C@H](SC)[C@@H]1C
InChIInChI=1S/C11H22N2S/c1-4-5-6-7-9-8(2)10(14-3)11(12)13-9/h8-10H,4-7H2,1-3H3,(H2,12,13)/t8-,9+,10-/m1/s1
InChIKeyBESHELCLUDUVMS-KXUCPTDWSA-N
XLogP2.67
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid
CID 57166239
5-amino-4-methyl-2-pentyl-3,4-dihydro-2H-pyrrol-3-ol
CID 57241657
(2R,3R,4R)-5-amino-2-pentyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-4-ol
CID 67622180
(3S,4S)-5-amino-2-pentyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-4-ol
CID 57162465
(4R,5R)-4-butyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 130879354
1,2-dimethyl-3-pentylcyclopropane
CID 524654
3-butyl-5-methyl-4-phenyl-4,5-dihydro-3H-pyrazole
CID 90723422
1,2-dimethyl-3-pentylcyclopropane;ethane
CID 143707793
2-pentyl-2,3-dihydropyridin-3-amine
CID 67896766
5-amino-3-ethyl-4-hexyl-4H-imidazol-2-one
CID 79961654
hexane;methylsulfanylmethane
CID 161474362
1-heptyl-2,3,4,5-tetramethylcyclopentane
CID 59076832

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine (CID 67622840) is (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine is CCCCC[C@@H]1N=C(N)[C@H](SC)[C@@H]1C.
What is the InChIKey of (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is BESHELCLUDUVMS-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H22N2S/c1-4-5-6-7-9-8(2)10(14-3)11(12)13-9/h8-10H,4-7H2,1-3H3,(H2,12,13)/t8-,9+,10-/m1/s1.
What are the key properties of (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine?
(2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 214.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-methyl-4-methylsulfanyl-2-pentyl-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 67622840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).