1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one

C18H27NO3S — CID 25011219

IUPAC1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCCCCCCCCN1[C@@H](CC(C)=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H27NO3S/c1-3-4-5-6-7-10-13-19-17(14-15(2)20)16-11-8-9-12-18(16)23(19,21)22/h8-9,11-12,17H,3-7,10,13-14H2,1-2H3/t17-/m0/s1
InChIKeyWPUJVUBOUCBJFQ-KRWDZBQOSA-N
MW337.49 g/mol
LogP4.07
Rot. Bonds9

About 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 25011219) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID25011219
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCCCCCCCCN1[C@@H](CC(C)=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H27NO3S/c1-3-4-5-6-7-10-13-19-17(14-15(2)20)16-11-8-9-12-18(16)23(19,21)22/h8-9,11-12,17H,3-7,10,13-14H2,1-2H3/t17-/m0/s1
InChIKeyWPUJVUBOUCBJFQ-KRWDZBQOSA-N
XLogP4.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 25011219) is 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one is CCCCCCCCN1[C@@H](CC(C)=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is WPUJVUBOUCBJFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-3-4-5-6-7-10-13-19-17(14-15(2)20)16-11-8-9-12-18(16)23(19,21)22/h8-9,11-12,17H,3-7,10,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 337.49 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 25011219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).