(7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde

C9H10OS — CID 101484628

IUPAC(7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde
SMILESO=C[C@@H]1CCCc2ccsc21
InChIInChI=1S/C9H10OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h4-6,8H,1-3H2/t8-/m0/s1
InChIKeyINUNXMHIGUDQAP-QMMMGPOBSA-N
MW166.25 g/mol
LogP2.37
Rot. Bonds1

About (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde

(7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde (PubChem CID 101484628) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name(7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde
PubChem CID101484628
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name(7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde
SMILESO=C[C@@H]1CCCc2ccsc21
InChIInChI=1S/C9H10OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h4-6,8H,1-3H2/t8-/m0/s1
InChIKeyINUNXMHIGUDQAP-QMMMGPOBSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7R)-4,5,6,7-tetrahydro-1-benzothiophen-7-amine
CID 92981428
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl)acetaldehyde
CID 166794843
N-methyl-1-[(7S)-4,5,6,7-tetrahydro-1-benzothiophen-7-yl]methanamine
CID 124547857
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-7-yl)methanamine
CID 53239627
methyl (7R)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-7-carboxylate
CID 124584496
N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine
CID 129016242
ethyl 5-formyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 21289481
2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl)acetic acid
CID 82398858
6-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 105455582
5-amino-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 174491506
5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174393645
6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-7-amine
CID 112714388

Frequently Asked Questions

What is the IUPAC name of (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde?
The IUPAC name of (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde (CID 101484628) is (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde is O=C[C@@H]1CCCc2ccsc21.
What is the InChIKey of (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde?
The InChIKey is INUNXMHIGUDQAP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h4-6,8H,1-3H2/t8-/m0/s1.
What are the key properties of (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde?
(7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde has a molecular weight of 166.25 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,5,6,7-tetrahydro-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 101484628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).