2-(hydroxymethyl)thiochromen-4-one

C10H8O2S — CID 66937671

IUPAC2-(hydroxymethyl)thiochromen-4-one
SMILESO=c1cc(CO)sc2ccccc12
InChIInChI=1S/C10H8O2S/c11-6-7-5-9(12)8-3-1-2-4-10(8)13-7/h1-5,11H,6H2
InChIKeyDEIMXURFAJQTPD-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.75
Rot. Bonds1

About 2-(hydroxymethyl)thiochromen-4-one

2-(hydroxymethyl)thiochromen-4-one (PubChem CID 66937671) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)thiochromen-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)thiochromen-4-one
PubChem CID66937671
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name2-(hydroxymethyl)thiochromen-4-one
SMILESO=c1cc(CO)sc2ccccc12
InChIInChI=1S/C10H8O2S/c11-6-7-5-9(12)8-3-1-2-4-10(8)13-7/h1-5,11H,6H2
InChIKeyDEIMXURFAJQTPD-UHFFFAOYSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hexylthiochromen-4-one
CID 102347360
(4-bromo-1-benzothiophen-2-yl)methanol
CID 13466536
(4-oxothiochromen-2-yl) thiohypoiodite
CID 166441146
2-(furan-2-yl)thiochromen-4-one
CID 154715436
2-pyrrol-1-ylthiochromen-4-one
CID 10955299
[3-(hydroxymethyl)dibenzothiophen-2-yl]methanol
CID 135080491
2-(hydroxymethyl)chromen-4-one
CID 12536095
(4,5-dimethyl-1-benzothiophen-2-yl)methanol
CID 131190841
5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde
CID 131030809
[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol
CID 13128308
N-benzyl-4-oxothiochromene-2-sulfonamide
CID 139188320
(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
CID 131123417

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)thiochromen-4-one?
The IUPAC name of 2-(hydroxymethyl)thiochromen-4-one (CID 66937671) is 2-(hydroxymethyl)thiochromen-4-one.
What is the SMILES notation for 2-(hydroxymethyl)thiochromen-4-one?
The canonical SMILES for 2-(hydroxymethyl)thiochromen-4-one is O=c1cc(CO)sc2ccccc12.
What is the InChIKey of 2-(hydroxymethyl)thiochromen-4-one?
The InChIKey is DEIMXURFAJQTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c11-6-7-5-9(12)8-3-1-2-4-10(8)13-7/h1-5,11H,6H2.
What are the key properties of 2-(hydroxymethyl)thiochromen-4-one?
2-(hydroxymethyl)thiochromen-4-one has a molecular weight of 192.24 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)thiochromen-4-one is sourced from PubChem (CID 66937671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).