1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone

C12H17NO3S — CID 99878807

IUPAC1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCS[C@H](c2ccco2)CC1
InChIInChI=1S/C12H17NO3S/c1-15-9-12(14)13-5-4-11(17-8-6-13)10-3-2-7-16-10/h2-3,7,11H,4-6,8-9H2,1H3/t11-/m0/s1
InChIKeyVTCBHUZMHIDCPT-NSHDSACASA-N
MW255.34 g/mol
LogP1.93
Rot. Bonds3

About 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone

1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone (PubChem CID 99878807) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
PubChem CID99878807
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCS[C@H](c2ccco2)CC1
InChIInChI=1S/C12H17NO3S/c1-15-9-12(14)13-5-4-11(17-8-6-13)10-3-2-7-16-10/h2-3,7,11H,4-6,8-9H2,1H3/t11-/m0/s1
InChIKeyVTCBHUZMHIDCPT-NSHDSACASA-N
XLogP1.93
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone (CID 99878807) is 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone is COCC(=O)N1CCS[C@H](c2ccco2)CC1.
What is the InChIKey of 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone?
The InChIKey is VTCBHUZMHIDCPT-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3S/c1-15-9-12(14)13-5-4-11(17-8-6-13)10-3-2-7-16-10/h2-3,7,11H,4-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone?
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone has a molecular weight of 255.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone is sourced from PubChem (CID 99878807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).