3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one

C12H17NO3S2 — CID 84583670

IUPAC3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCc2sccc2C1
InChIInChI=1S/C12H17NO3S2/c1-18(15,16)8-5-12(14)13-6-2-3-11-10(9-13)4-7-17-11/h4,7H,2-3,5-6,8-9H2,1H3
InChIKeyQJYROYMVYVKFSG-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.46
Rot. Bonds3

About 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one

3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one (PubChem CID 84583670) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
PubChem CID84583670
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCc2sccc2C1
InChIInChI=1S/C12H17NO3S2/c1-18(15,16)8-5-12(14)13-6-2-3-11-10(9-13)4-7-17-11/h4,7H,2-3,5-6,8-9H2,1H3
InChIKeyQJYROYMVYVKFSG-UHFFFAOYSA-N
XLogP1.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one (CID 84583670) is 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one is CS(=O)(=O)CCC(=O)N1CCCc2sccc2C1.
What is the InChIKey of 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The InChIKey is QJYROYMVYVKFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-18(15,16)8-5-12(14)13-6-2-3-11-10(9-13)4-7-17-11/h4,7H,2-3,5-6,8-9H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one has a molecular weight of 287.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one is sourced from PubChem (CID 84583670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).