3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol

C11H19NOS — CID 106159415

IUPAC3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)n1c(C)ccc1C
InChIInChI=1S/C11H19NOS/c1-8-5-6-9(2)12(8)10(3)11(7-13)14-4/h5-6,10-11,13H,7H2,1-4H3
InChIKeyMOTTVUOCCFANSO-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.39
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol

3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol (PubChem CID 106159415) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol
PubChem CID106159415
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)n1c(C)ccc1C
InChIInChI=1S/C11H19NOS/c1-8-5-6-9(2)12(8)10(3)11(7-13)14-4/h5-6,10-11,13H,7H2,1-4H3
InChIKeyMOTTVUOCCFANSO-UHFFFAOYSA-N
XLogP2.39
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol (CID 106159415) is 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)n1c(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol?
The InChIKey is MOTTVUOCCFANSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-8-5-6-9(2)12(8)10(3)11(7-13)14-4/h5-6,10-11,13H,7H2,1-4H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol?
3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol has a molecular weight of 213.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106159415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).