5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

C15H12NOS+ — CID 22968814

IUPAC5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESCSc1ccc2ccc3ccc[n+]4c3c2c1OC4
InChIInChI=1S/C15H12NOS/c1-18-12-7-6-10-4-5-11-3-2-8-16-9-17-15(12)13(10)14(11)16/h2-8H,9H2,1H3/q+1
InChIKeyDVHYPTKYYAODRE-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.35
Rot. Bonds1

About 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (PubChem CID 22968814) has the molecular formula C15H12NOS+ and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.

Molecular Properties

Compound Name5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
PubChem CID22968814
Molecular FormulaC15H12NOS+
Molecular Weight254.33 g/mol
Exact Mass254.06
IUPAC Name5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESCSc1ccc2ccc3ccc[n+]4c3c2c1OC4
InChIInChI=1S/C15H12NOS/c1-18-12-7-6-10-4-5-11-3-2-8-16-9-17-15(12)13(10)14(11)16/h2-8H,9H2,1H3/q+1
InChIKeyDVHYPTKYYAODRE-UHFFFAOYSA-N
XLogP3.35
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,14-dimethyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methoxy-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)silane
CID 91060128
3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid
CID 18721310
19,19-diethyl-1,15-diazoniapentacyclo[13.3.2.05,18.08,17.011,16]icosa-1,3,5(18),6,8(17),9,11(16),12,14-nonaene
CID 123977347
sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
CID 18721311
14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
CID 22968677
5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
CID 22968675
5,8-bis(methylsulfanyl)-3,4-dihydro-2H-chromene
CID 70283758
6,28-diazonianonacyclo[16.12.0.02,6.02,28.03,16.04,13.05,10.021,30.024,29]triaconta-1(18),3(16),4(13),5(10),6,8,11,14,19,21(30),22,24(29),25,27-tetradecaene
CID 158761818
2-methylsulfanylphenol;naphthalene
CID 174459188
(4S)-8-methylsulfanyl-3,4-dihydro-2H-chromen-4-amine
CID 130613783
8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 153305774
9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
CID 59795578

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The IUPAC name of 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (CID 22968814) is 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.
What is the SMILES notation for 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The canonical SMILES for 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is CSc1ccc2ccc3ccc[n+]4c3c2c1OC4.
What is the InChIKey of 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The InChIKey is DVHYPTKYYAODRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12NOS/c1-18-12-7-6-10-4-5-11-3-2-8-16-9-17-15(12)13(10)14(11)16/h2-8H,9H2,1H3/q+1.
What are the key properties of 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene has a molecular weight of 254.33 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is sourced from PubChem (CID 22968814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).