11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one

C14H10ClNO3S — CID 87717017

IUPAC11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one
SMILESO=c1oc2c(cc(Cl)c3oc(=S)[nH]c32)c2c1CCCC2
InChIInChI=1S/C14H10ClNO3S/c15-9-5-8-6-3-1-2-4-7(6)13(17)18-11(8)10-12(9)19-14(20)16-10/h5H,1-4H2,(H,16,20)
InChIKeyGUYXRDXXHIUCAH-UHFFFAOYSA-N
MW307.76 g/mol
LogP4.13
Rot. Bonds

About 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one

11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one (PubChem CID 87717017) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one.

Molecular Properties

Compound Name11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one
PubChem CID87717017
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one
SMILESO=c1oc2c(cc(Cl)c3oc(=S)[nH]c32)c2c1CCCC2
InChIInChI=1S/C14H10ClNO3S/c15-9-5-8-6-3-1-2-4-7(6)13(17)18-11(8)10-12(9)19-14(20)16-10/h5H,1-4H2,(H,16,20)
InChIKeyGUYXRDXXHIUCAH-UHFFFAOYSA-N
XLogP4.13
TPSA59.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one?
The IUPAC name of 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one (CID 87717017) is 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one.
What is the SMILES notation for 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one?
The canonical SMILES for 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one is O=c1oc2c(cc(Cl)c3oc(=S)[nH]c32)c2c1CCCC2.
What is the InChIKey of 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one?
The InChIKey is GUYXRDXXHIUCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c15-9-5-8-6-3-1-2-4-7(6)13(17)18-11(8)10-12(9)19-14(20)16-10/h5H,1-4H2,(H,16,20).
What are the key properties of 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one?
11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one has a molecular weight of 307.76 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-2-sulfanylidene-6,7,8,9-tetrahydro-3H-isochromeno[3,4-e][1,3]benzoxazol-5-one is sourced from PubChem (CID 87717017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).