(2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol

C16H18N2OS — CID 10803148

IUPAC(2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol
SMILESO[C@H]1c2cc3c(cc2S[C@H]1Cn1ccnc1)CCCC3
InChIInChI=1S/C16H18N2OS/c19-16-13-7-11-3-1-2-4-12(11)8-14(13)20-15(16)9-18-6-5-17-10-18/h5-8,10,15-16,19H,1-4,9H2/t15-,16-/m0/s1
InChIKeyCHNOAHYYZLYAMP-HOTGVXAUSA-N
MW286.40 g/mol
LogP2.97
Rot. Bonds2

About (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol

(2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol (PubChem CID 10803148) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol
PubChem CID10803148
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol
SMILESO[C@H]1c2cc3c(cc2S[C@H]1Cn1ccnc1)CCCC3
InChIInChI=1S/C16H18N2OS/c19-16-13-7-11-3-1-2-4-12(11)8-14(13)20-15(16)9-18-6-5-17-10-18/h5-8,10,15-16,19H,1-4,9H2/t15-,16-/m0/s1
InChIKeyCHNOAHYYZLYAMP-HOTGVXAUSA-N
XLogP2.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol with MolForge

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Related Compounds

6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
CID 70351731
3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile
CID 70351436
(1S,2S)-2-(imidazol-1-ylmethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-ol
CID 54213176
1-[(6-chloro-2,3-dihydro-1-benzothiophen-2-yl)methyl]imidazole
CID 54123992
2-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208473
1-[[(1R,2S)-2-(imidazol-1-ylmethyl)cyclohexyl]methyl]imidazole
CID 118636677
(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one
CID 93020339
1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
CID 10549461
2-imidazol-1-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17491802
1-(cyclooctylmethyl)imidazole
CID 20550238
1-(2,3-dihydro-1H-inden-5-yl)-4-(imidazol-1-ylmethyl)imidazole
CID 141054852
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-inden-5-amine
CID 54961387

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol?
The IUPAC name of (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol (CID 10803148) is (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol.
What is the SMILES notation for (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol?
The canonical SMILES for (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol is O[C@H]1c2cc3c(cc2S[C@H]1Cn1ccnc1)CCCC3.
What is the InChIKey of (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol?
The InChIKey is CHNOAHYYZLYAMP-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-16-13-7-11-3-1-2-4-12(11)8-14(13)20-15(16)9-18-6-5-17-10-18/h5-8,10,15-16,19H,1-4,9H2/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol?
(2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol has a molecular weight of 286.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol is sourced from PubChem (CID 10803148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).