2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde

C10H10O2S — CID 112712834

IUPAC2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde
SMILESO=CC1=CC=CC2C=C(CO)SC12
InChIInChI=1S/C10H10O2S/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-5,7,10,12H,6H2
InChIKeyYJWFSDFMMCVJJO-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.29
Rot. Bonds2

About 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde

2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde (PubChem CID 112712834) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde
PubChem CID112712834
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde
SMILESO=CC1=CC=CC2C=C(CO)SC12
InChIInChI=1S/C10H10O2S/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-5,7,10,12H,6H2
InChIKeyYJWFSDFMMCVJJO-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 112712182
3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 22592403
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
CID 24756256
[(3aS,7aS)-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol
CID 24756745
(1R,2R,6S)-tricyclo[4.2.0.02,5]octa-3,7-diene-1,4-dicarbaldehyde
CID 100931779
4a,10a-dihydrophenoxathiine-4-carbaldehyde
CID 71348804
[7-(aminomethyl)-3a,7a-dihydro-1-benzofuran-2-yl]methanol
CID 112712254
1-[2-(hydroxymethyl)-3a,7a-dihydro-1H-indol-7-yl]ethanone
CID 112712561
2-ethoxy-2H-pyran-3-carbaldehyde
CID 88733641
4a,8a-dihydronaphthalene-2-carbaldehyde
CID 45083972
5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 151704148
3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine
CID 112712028

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde (CID 112712834) is 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde is O=CC1=CC=CC2C=C(CO)SC12.
What is the InChIKey of 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde?
The InChIKey is YJWFSDFMMCVJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-5,7,10,12H,6H2.
What are the key properties of 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde?
2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde has a molecular weight of 194.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 112712834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).