(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol

C13H16N2OS — CID 94830596

IUPAC(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
SMILESCn1ccnc1SCC[C@H](O)c1ccccc1
InChIInChI=1S/C13H16N2OS/c1-15-9-8-14-13(15)17-10-7-12(16)11-5-3-2-4-6-11/h2-6,8-9,12,16H,7,10H2,1H3/t12-/m0/s1
InChIKeyFKDYMYUDMCQDMT-LBPRGKRZSA-N
MW248.35 g/mol
LogP2.64
Rot. Bonds5

About (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol

(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol (PubChem CID 94830596) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
PubChem CID94830596
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
SMILESCn1ccnc1SCC[C@H](O)c1ccccc1
InChIInChI=1S/C13H16N2OS/c1-15-9-8-14-13(15)17-10-7-12(16)11-5-3-2-4-6-11/h2-6,8-9,12,16H,7,10H2,1H3/t12-/m0/s1
InChIKeyFKDYMYUDMCQDMT-LBPRGKRZSA-N
XLogP2.64
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol
CID 94830594
2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
CID 43174485
2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide
CID 116694595
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzenesulfonamide
CID 51204540
1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol
CID 112680041
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 94017809
2-(1-methylimidazol-2-yl)sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 47095379
1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
CID 47448835
[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid
CID 19843938
1-(3,5-dimethylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanol
CID 111476226
3-ethylsulfanyl-1-phenylpropan-1-ol
CID 12525073

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol?
The IUPAC name of (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol (CID 94830596) is (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol.
What is the SMILES notation for (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol?
The canonical SMILES for (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol is Cn1ccnc1SCC[C@H](O)c1ccccc1.
What is the InChIKey of (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol?
The InChIKey is FKDYMYUDMCQDMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-15-9-8-14-13(15)17-10-7-12(16)11-5-3-2-4-6-11/h2-6,8-9,12,16H,7,10H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol?
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol has a molecular weight of 248.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol is sourced from PubChem (CID 94830596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).