5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine

C12H11ClOS — CID 114287059

IUPAC5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine
SMILESClC1COCCc2c1sc1ccccc21
InChIInChI=1S/C12H11ClOS/c13-10-7-14-6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,10H,5-7H2
InChIKeyIIJOQTCKSSBDLV-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.75
Rot. Bonds

About 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine

5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine (PubChem CID 114287059) has the molecular formula C12H11ClOS and a molecular weight of 238.74 g/mol. Its IUPAC name is 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine.

Molecular Properties

Compound Name5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine
PubChem CID114287059
Molecular FormulaC12H11ClOS
Molecular Weight238.74 g/mol
Exact Mass238.02
IUPAC Name5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine
SMILESClC1COCCc2c1sc1ccccc21
InChIInChI=1S/C12H11ClOS/c13-10-7-14-6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,10H,5-7H2
InChIKeyIIJOQTCKSSBDLV-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-1,2,3,4-tetrahydrodibenzothiophen-4-amine
CID 81453544
3,4-dimethyl-1,2,3,4-tetrahydrodibenzothiophene
CID 154947836
N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine
CID 142603203
(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
CID 821826
2,3-dihydro-[1]benzothiolo[3,2-b]furan-3-ol
CID 14958807
2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 12666898
7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane
CID 145153891
3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiole
CID 154337332
1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
CID 11355956
2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol
CID 97083896
4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 134330990
4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
CID 164872463

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine?
The IUPAC name of 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine (CID 114287059) is 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine.
What is the SMILES notation for 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine?
The canonical SMILES for 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine is ClC1COCCc2c1sc1ccccc21.
What is the InChIKey of 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine?
The InChIKey is IIJOQTCKSSBDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClOS/c13-10-7-14-6-5-9-8-3-1-2-4-11(8)15-12(9)10/h1-4,10H,5-7H2.
What are the key properties of 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine?
5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine has a molecular weight of 238.74 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine is sourced from PubChem (CID 114287059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).