1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol

C10H18N2OS — CID 21423780

IUPAC1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol
SMILESCCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C10H18N2OS/c1-2-3-6-14-8-10(13)7-12-5-4-11-9-12/h4-5,9-10,13H,2-3,6-8H2,1H3
InChIKeySRTLKGYSDYICGU-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.78
Rot. Bonds7

About 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol

1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol (PubChem CID 21423780) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol
PubChem CID21423780
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol
SMILESCCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C10H18N2OS/c1-2-3-6-14-8-10(13)7-12-5-4-11-9-12/h4-5,9-10,13H,2-3,6-8H2,1H3
InChIKeySRTLKGYSDYICGU-UHFFFAOYSA-N
XLogP1.78
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol?
The IUPAC name of 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol (CID 21423780) is 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol.
What is the SMILES notation for 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol?
The canonical SMILES for 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol is CCCCSCC(O)Cn1ccnc1.
What is the InChIKey of 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol?
The InChIKey is SRTLKGYSDYICGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-2-3-6-14-8-10(13)7-12-5-4-11-9-12/h4-5,9-10,13H,2-3,6-8H2,1H3.
What are the key properties of 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol?
1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol has a molecular weight of 214.33 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3-imidazol-1-ylpropan-2-ol is sourced from PubChem (CID 21423780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).