1-imidazol-1-yl-3-propylsulfanylpropan-2-ol

C9H16N2OS — CID 21423839

IUPAC1-imidazol-1-yl-3-propylsulfanylpropan-2-ol
SMILESCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C9H16N2OS/c1-2-5-13-7-9(12)6-11-4-3-10-8-11/h3-4,8-9,12H,2,5-7H2,1H3
InChIKeyJVOHGONTBCMTRN-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.39
Rot. Bonds6

About 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol

1-imidazol-1-yl-3-propylsulfanylpropan-2-ol (PubChem CID 21423839) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-imidazol-1-yl-3-propylsulfanylpropan-2-ol
PubChem CID21423839
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-imidazol-1-yl-3-propylsulfanylpropan-2-ol
SMILESCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C9H16N2OS/c1-2-5-13-7-9(12)6-11-4-3-10-8-11/h3-4,8-9,12H,2,5-7H2,1H3
InChIKeyJVOHGONTBCMTRN-UHFFFAOYSA-N
XLogP1.39
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.39
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-imidazol-1-yl-3-propylsulfanylpropan-2-ol?
The IUPAC name of 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol (CID 21423839) is 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol.
What is the SMILES notation for 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol?
The canonical SMILES for 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol is CCCSCC(O)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol?
The InChIKey is JVOHGONTBCMTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-2-5-13-7-9(12)6-11-4-3-10-8-11/h3-4,8-9,12H,2,5-7H2,1H3.
What are the key properties of 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol?
1-imidazol-1-yl-3-propylsulfanylpropan-2-ol has a molecular weight of 200.31 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-3-propylsulfanylpropan-2-ol is sourced from PubChem (CID 21423839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).