1-imidazol-1-yl-3-methylsulfanylpropan-2-ol

C7H12N2OS — CID 21423817

IUPAC1-imidazol-1-yl-3-methylsulfanylpropan-2-ol
SMILESCSCC(O)Cn1ccnc1
InChIInChI=1S/C7H12N2OS/c1-11-5-7(10)4-9-3-2-8-6-9/h2-3,6-7,10H,4-5H2,1H3
InChIKeyDVPMJXCMSVDILN-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.61
Rot. Bonds4

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

1-imidazol-1-yl-3-methylsulfanylpropan-2-ol (PubChem CID 21423817) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-imidazol-1-yl-3-methylsulfanylpropan-2-ol
PubChem CID21423817
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-imidazol-1-yl-3-methylsulfanylpropan-2-ol
SMILESCSCC(O)Cn1ccnc1
InChIInChI=1S/C7H12N2OS/c1-11-5-7(10)4-9-3-2-8-6-9/h2-3,6-7,10H,4-5H2,1H3
InChIKeyDVPMJXCMSVDILN-UHFFFAOYSA-N
XLogP0.61
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-imidazol-1-yl-3-methylsulfanylpropan-2-ol (CID 21423817) is 1-imidazol-1-yl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-imidazol-1-yl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-imidazol-1-yl-3-methylsulfanylpropan-2-ol is CSCC(O)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-3-methylsulfanylpropan-2-ol?
The InChIKey is DVPMJXCMSVDILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-11-5-7(10)4-9-3-2-8-6-9/h2-3,6-7,10H,4-5H2,1H3.
What are the key properties of 1-imidazol-1-yl-3-methylsulfanylpropan-2-ol?
1-imidazol-1-yl-3-methylsulfanylpropan-2-ol has a molecular weight of 172.25 g/mol, XLogP of 0.61, 4 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-methylsulfanylpropan-2-ol is sourced from PubChem (CID 21423817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).