N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H23NO3S — CID 43778673

IUPACN-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H23NO3S/c1-12-4-2-5-14-15(6-3-9-20-16(12)14)17-13-7-10-21(18,19)11-8-13/h2,4-5,13,15,17H,3,6-11H2,1H3
InChIKeyWDBVBXCVTFXDPB-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.38
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43778673) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43778673
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H23NO3S/c1-12-4-2-5-14-15(6-3-9-20-16(12)14)17-13-7-10-21(18,19)11-8-13/h2,4-5,13,15,17H,3,6-11H2,1H3
InChIKeyWDBVBXCVTFXDPB-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43778673) is N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is WDBVBXCVTFXDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-4-2-5-14-15(6-3-9-20-16(12)14)17-13-7-10-21(18,19)11-8-13/h2,4-5,13,15,17H,3,6-11H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 309.43 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43778673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).