(5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid

C18H17NO5S — CID 67518071

IUPAC(5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid
SMILESO=C(O)NC1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O
InChIInChI=1S/C18H17NO5S/c20-13-11-3-1-2-4-12(11)15-16(14(13)21)25-9-18(24-15)7-5-10(6-8-18)19-17(22)23/h1-4,10,19H,5-9H2,(H,22,23)
InChIKeyZPRIZFQDMMCFAM-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.83
Rot. Bonds1

About (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid

(5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid (PubChem CID 67518071) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid.

Molecular Properties

Compound Name(5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid
PubChem CID67518071
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name(5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid
SMILESO=C(O)NC1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O
InChIInChI=1S/C18H17NO5S/c20-13-11-3-1-2-4-12(11)15-16(14(13)21)25-9-18(24-15)7-5-10(6-8-18)19-17(22)23/h1-4,10,19H,5-9H2,(H,22,23)
InChIKeyZPRIZFQDMMCFAM-UHFFFAOYSA-N
XLogP2.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid?
The IUPAC name of (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid (CID 67518071) is (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid.
What is the SMILES notation for (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid?
The canonical SMILES for (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid is O=C(O)NC1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O.
What is the InChIKey of (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid?
The InChIKey is ZPRIZFQDMMCFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c20-13-11-3-1-2-4-12(11)15-16(14(13)21)25-9-18(24-15)7-5-10(6-8-18)19-17(22)23/h1-4,10,19H,5-9H2,(H,22,23).
What are the key properties of (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid?
(5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid has a molecular weight of 359.40 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-cyclohexane]-1'-yl)carbamic acid is sourced from PubChem (CID 67518071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).