1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole

C11H15NS — CID 155374256

IUPAC1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole
SMILESC=C/C(=C\c1c(C)ccn1C)SC
InChIInChI=1S/C11H15NS/c1-5-10(13-4)8-11-9(2)6-7-12(11)3/h5-8H,1H2,2-4H3/b10-8+
InChIKeySAQLDZQIZXOZRS-CSKARUKUSA-N
MW193.31 g/mol
LogP3.22
Rot. Bonds3

About 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole

1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole (PubChem CID 155374256) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole.

Molecular Properties

Compound Name1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole
PubChem CID155374256
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole
SMILESC=C/C(=C\c1c(C)ccn1C)SC
InChIInChI=1S/C11H15NS/c1-5-10(13-4)8-11-9(2)6-7-12(11)3/h5-8H,1H2,2-4H3/b10-8+
InChIKeySAQLDZQIZXOZRS-CSKARUKUSA-N
XLogP3.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole
CID 144533587
2,3-bis(ethenyl)-1-methylpyrrole
CID 66833587
1,3-dimethyl-N-prop-2-enylpyrrole-2-carboxamide
CID 130670164
1,3-dimethylpyrrole-2-thiol
CID 89383103
1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole
CID 121291836
1,3-dimethylpyrrole-2-carboxamide
CID 67113597
N-ethenyl-1-(3-ethenyl-1-methylpyrrol-2-yl)methanimine
CID 143245781
3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione
CID 143344035
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene
CID 163553317
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142400872
1-methyl-3-N-prop-2-enylpyrrole-2,3-diamine
CID 145323616

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole?
The IUPAC name of 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole (CID 155374256) is 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole.
What is the SMILES notation for 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole?
The canonical SMILES for 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole is C=C/C(=C\c1c(C)ccn1C)SC.
What is the InChIKey of 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole?
The InChIKey is SAQLDZQIZXOZRS-CSKARUKUSA-N. The full InChI is InChI=1S/C11H15NS/c1-5-10(13-4)8-11-9(2)6-7-12(11)3/h5-8H,1H2,2-4H3/b10-8+.
What are the key properties of 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole?
1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole has a molecular weight of 193.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[(1E)-2-methylsulfanylbuta-1,3-dienyl]pyrrole is sourced from PubChem (CID 155374256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).