(2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol

C12H18N4OS — CID 56861042

IUPAC(2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)n1ccnc1-c1nccn1C
InChIInChI=1S/C12H18N4OS/c1-15-6-4-13-11(15)12-14-5-7-16(12)10(9-17)3-8-18-2/h4-7,10,17H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyQKIYYHADWYTGCS-JTQLQIEISA-N
MW266.37 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol

(2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol (PubChem CID 56861042) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol
PubChem CID56861042
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name(2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)n1ccnc1-c1nccn1C
InChIInChI=1S/C12H18N4OS/c1-15-6-4-13-11(15)12-14-5-7-16(12)10(9-17)3-8-18-2/h4-7,10,17H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyQKIYYHADWYTGCS-JTQLQIEISA-N
XLogP1.57
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol?
The IUPAC name of (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol (CID 56861042) is (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol is CSCC[C@@H](CO)n1ccnc1-c1nccn1C.
What is the InChIKey of (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol?
The InChIKey is QKIYYHADWYTGCS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4OS/c1-15-6-4-13-11(15)12-14-5-7-16(12)10(9-17)3-8-18-2/h4-7,10,17H,3,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol?
(2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol has a molecular weight of 266.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 56861042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).