4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one

C13H18ClNOS — CID 19881040

IUPAC4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one
SMILESO=C1CCCCc2sccc2N1CCCCCl
InChIInChI=1S/C13H18ClNOS/c14-8-3-4-9-15-11-7-10-17-12(11)5-1-2-6-13(15)16/h7,10H,1-6,8-9H2
InChIKeyVCWLOXRXNVJPSM-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.83
Rot. Bonds4

About 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one

4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one (PubChem CID 19881040) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one.

Molecular Properties

Compound Name4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one
PubChem CID19881040
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one
SMILESO=C1CCCCc2sccc2N1CCCCCl
InChIInChI=1S/C13H18ClNOS/c14-8-3-4-9-15-11-7-10-17-12(11)5-1-2-6-13(15)16/h7,10H,1-6,8-9H2
InChIKeyVCWLOXRXNVJPSM-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloropentyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43168521
4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63748982
4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63748983
4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63747928
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63748455
1-(3-chloropropyl)pyrrolidine-2,5-dione
CID 16788086
N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide
CID 75370011
4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 71927936
4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 71927875
1-(4-iodobutyl)azepane-2,7-dione
CID 139913177
1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione
CID 68583156
3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione
CID 62228177

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one?
The IUPAC name of 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one (CID 19881040) is 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one.
What is the SMILES notation for 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one?
The canonical SMILES for 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one is O=C1CCCCc2sccc2N1CCCCCl.
What is the InChIKey of 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one?
The InChIKey is VCWLOXRXNVJPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c14-8-3-4-9-15-11-7-10-17-12(11)5-1-2-6-13(15)16/h7,10H,1-6,8-9H2.
What are the key properties of 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one?
4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one has a molecular weight of 271.81 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutyl)-6,7,8,9-tetrahydrothieno[3,2-b]azocin-5-one is sourced from PubChem (CID 19881040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).