[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol

C20H16OS — CID 13128308

IUPAC[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol
SMILESOCc1ccccc1Cc1cc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H16OS/c21-13-16-7-2-1-6-15(16)11-17-12-19-18-8-4-3-5-14(18)9-10-20(19)22-17/h1-10,12,21H,11,13H2
InChIKeyNEVSKNQKQGBYGN-UHFFFAOYSA-N
MW304.41 g/mol
LogP5.14
Rot. Bonds3

About [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol

[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol (PubChem CID 13128308) has the molecular formula C20H16OS and a molecular weight of 304.41 g/mol. Its IUPAC name is [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol
PubChem CID13128308
Molecular FormulaC20H16OS
Molecular Weight304.41 g/mol
Exact Mass304.09
IUPAC Name[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol
SMILESOCc1ccccc1Cc1cc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H16OS/c21-13-16-7-2-1-6-15(16)11-17-12-19-18-8-4-3-5-14(18)9-10-20(19)22-17/h1-10,12,21H,11,13H2
InChIKeyNEVSKNQKQGBYGN-UHFFFAOYSA-N
XLogP5.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid
CID 13128307
[2-(acenaphthyleno[2,1-b]thiophen-8-ylmethyl)phenyl]methanol
CID 15091370
2-methylbenzo[e][1]benzothiole
CID 13101461
benzo[a]anthracen-8-ylmethanol
CID 25090609
2-bromonaphtho[2,1-e][1]benzothiole
CID 141339940
[3-(hydroxymethyl)dibenzothiophen-2-yl]methanol
CID 135080491
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
[2-(hydroxymethyl)phenyl]methanol;methane
CID 143282166
2-(hydroxymethyl)thiochromen-4-one
CID 66937671
2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole
CID 13128318
1,4-dioxane;phenanthren-1-ylmethanol
CID 174807196
phenanthrene;phosphinous acid
CID 174826862

Frequently Asked Questions

What is the IUPAC name of [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol?
The IUPAC name of [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol (CID 13128308) is [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol.
What is the SMILES notation for [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol?
The canonical SMILES for [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol is OCc1ccccc1Cc1cc2c(ccc3ccccc32)s1.
What is the InChIKey of [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol?
The InChIKey is NEVSKNQKQGBYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16OS/c21-13-16-7-2-1-6-15(16)11-17-12-19-18-8-4-3-5-14(18)9-10-20(19)22-17/h1-10,12,21H,11,13H2.
What are the key properties of [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol?
[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol has a molecular weight of 304.41 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol is sourced from PubChem (CID 13128308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).