(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole

C11H19NS — CID 118401251

IUPAC(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole
SMILESC=C1C=C(CCC)N[C@H]1CCSC
InChIInChI=1S/C11H19NS/c1-4-5-10-8-9(2)11(12-10)6-7-13-3/h8,11-12H,2,4-7H2,1,3H3/t11-/m0/s1
InChIKeyGZASDZRHWXXBCZ-NSHDSACASA-N
MW197.35 g/mol
LogP2.95
Rot. Bonds5

About (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole

(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole (PubChem CID 118401251) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole.

Molecular Properties

Compound Name(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole
PubChem CID118401251
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole
SMILESC=C1C=C(CCC)N[C@H]1CCSC
InChIInChI=1S/C11H19NS/c1-4-5-10-8-9(2)11(12-10)6-7-13-3/h8,11-12H,2,4-7H2,1,3H3/t11-/m0/s1
InChIKeyGZASDZRHWXXBCZ-NSHDSACASA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole?
The IUPAC name of (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole (CID 118401251) is (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole.
What is the SMILES notation for (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole?
The canonical SMILES for (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole is C=C1C=C(CCC)N[C@H]1CCSC.
What is the InChIKey of (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole?
The InChIKey is GZASDZRHWXXBCZ-NSHDSACASA-N. The full InChI is InChI=1S/C11H19NS/c1-4-5-10-8-9(2)11(12-10)6-7-13-3/h8,11-12H,2,4-7H2,1,3H3/t11-/m0/s1.
What are the key properties of (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole?
(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole has a molecular weight of 197.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole is sourced from PubChem (CID 118401251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).