10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one

C21H12O2S — CID 146555289

IUPAC10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
SMILESO=c1oc2c(S)cc3ccccc3c2c2c1ccc1ccccc12
InChIInChI=1S/C21H12O2S/c22-21-16-10-9-12-5-1-3-7-14(12)18(16)19-15-8-4-2-6-13(15)11-17(24)20(19)23-21/h1-11,24H
InChIKeyQDVLDIRVVFLGMY-UHFFFAOYSA-N
MW328.39 g/mol
LogP5.54
Rot. Bonds

About 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one

10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one (PubChem CID 146555289) has the molecular formula C21H12O2S and a molecular weight of 328.39 g/mol. Its IUPAC name is 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one.

Molecular Properties

Compound Name10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
PubChem CID146555289
Molecular FormulaC21H12O2S
Molecular Weight328.39 g/mol
Exact Mass328.06
IUPAC Name10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
SMILESO=c1oc2c(S)cc3ccccc3c2c2c1ccc1ccccc12
InChIInChI=1S/C21H12O2S/c22-21-16-10-9-12-5-1-3-7-14(12)18(16)19-15-8-4-2-6-13(15)11-17(24)20(19)23-21/h1-11,24H
InChIKeyQDVLDIRVVFLGMY-UHFFFAOYSA-N
XLogP5.54
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The IUPAC name of 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one (CID 146555289) is 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one.
What is the SMILES notation for 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The canonical SMILES for 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one is O=c1oc2c(S)cc3ccccc3c2c2c1ccc1ccccc12.
What is the InChIKey of 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The InChIKey is QDVLDIRVVFLGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O2S/c22-21-16-10-9-12-5-1-3-7-14(12)18(16)19-15-8-4-2-6-13(15)11-17(24)20(19)23-21/h1-11,24H.
What are the key properties of 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one has a molecular weight of 328.39 g/mol, XLogP of 5.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one is sourced from PubChem (CID 146555289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).