(4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde

C14H16OS — CID 89078340

IUPAC(4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde
SMILESCC/C1=C/Cc2cc(C=O)ccc2SCC1
InChIInChI=1S/C14H16OS/c1-2-11-3-5-13-9-12(10-15)4-6-14(13)16-8-7-11/h3-4,6,9-10H,2,5,7-8H2,1H3/b11-3-
InChIKeyHEAHIMBRMRMPHA-JYOAFUTRSA-N
MW232.35 g/mol
LogP3.87
Rot. Bonds2

About (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde

(4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde (PubChem CID 89078340) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde.

Molecular Properties

Compound Name(4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde
PubChem CID89078340
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC Name(4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde
SMILESCC/C1=C/Cc2cc(C=O)ccc2SCC1
InChIInChI=1S/C14H16OS/c1-2-11-3-5-13-9-12(10-15)4-6-14(13)16-8-7-11/h3-4,6,9-10H,2,5,7-8H2,1H3/b11-3-
InChIKeyHEAHIMBRMRMPHA-JYOAFUTRSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde?
The IUPAC name of (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde (CID 89078340) is (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde.
What is the SMILES notation for (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde?
The canonical SMILES for (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde is CC/C1=C/Cc2cc(C=O)ccc2SCC1.
What is the InChIKey of (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde?
The InChIKey is HEAHIMBRMRMPHA-JYOAFUTRSA-N. The full InChI is InChI=1S/C14H16OS/c1-2-11-3-5-13-9-12(10-15)4-6-14(13)16-8-7-11/h3-4,6,9-10H,2,5,7-8H2,1H3/b11-3-.
What are the key properties of (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde?
(4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde has a molecular weight of 232.35 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethyl-3,6-dihydro-2H-1-benzothiocine-8-carbaldehyde is sourced from PubChem (CID 89078340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).