2-methyl-4,5-dihydro-1,4-thiazepin-3-one

C6H9NOS — CID 19848486

IUPAC2-methyl-4,5-dihydro-1,4-thiazepin-3-one
SMILESCC1SC=CCNC1=O
InChIInChI=1S/C6H9NOS/c1-5-6(8)7-3-2-4-9-5/h2,4-5H,3H2,1H3,(H,7,8)
InChIKeyHYTHFVWOPNYEBV-UHFFFAOYSA-N
MW143.21 g/mol
LogP0.75
Rot. Bonds

About 2-methyl-4,5-dihydro-1,4-thiazepin-3-one

2-methyl-4,5-dihydro-1,4-thiazepin-3-one (PubChem CID 19848486) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 2-methyl-4,5-dihydro-1,4-thiazepin-3-one.

Molecular Properties

Compound Name2-methyl-4,5-dihydro-1,4-thiazepin-3-one
PubChem CID19848486
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name2-methyl-4,5-dihydro-1,4-thiazepin-3-one
SMILESCC1SC=CCNC1=O
InChIInChI=1S/C6H9NOS/c1-5-6(8)7-3-2-4-9-5/h2,4-5H,3H2,1H3,(H,7,8)
InChIKeyHYTHFVWOPNYEBV-UHFFFAOYSA-N
XLogP0.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dihydro-1,4-thiazepin-3-one?
The IUPAC name of 2-methyl-4,5-dihydro-1,4-thiazepin-3-one (CID 19848486) is 2-methyl-4,5-dihydro-1,4-thiazepin-3-one.
What is the SMILES notation for 2-methyl-4,5-dihydro-1,4-thiazepin-3-one?
The canonical SMILES for 2-methyl-4,5-dihydro-1,4-thiazepin-3-one is CC1SC=CCNC1=O.
What is the InChIKey of 2-methyl-4,5-dihydro-1,4-thiazepin-3-one?
The InChIKey is HYTHFVWOPNYEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-5-6(8)7-3-2-4-9-5/h2,4-5H,3H2,1H3,(H,7,8).
What are the key properties of 2-methyl-4,5-dihydro-1,4-thiazepin-3-one?
2-methyl-4,5-dihydro-1,4-thiazepin-3-one has a molecular weight of 143.21 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydro-1,4-thiazepin-3-one is sourced from PubChem (CID 19848486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).