methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile

C17H17N2O3S2- — CID 19822648

IUPACmethanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile
SMILESCC(C)N1c2ccccc2Sc2ccc(C#N)cc21.CS(=O)(=O)[O-]
InChIInChI=1S/C16H14N2S.CH4O3S/c1-11(2)18-13-5-3-4-6-15(13)19-16-8-7-12(10-17)9-14(16)18;1-5(2,3)4/h3-9,11H,1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyUTWPRDCNEBFTGP-UHFFFAOYSA-M
MW361.47 g/mol
LogP3.73
Rot. Bonds1

About methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile

methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile (PubChem CID 19822648) has the molecular formula C17H17N2O3S2- and a molecular weight of 361.47 g/mol. Its IUPAC name is methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile.

Molecular Properties

Compound Namemethanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile
PubChem CID19822648
Molecular FormulaC17H17N2O3S2-
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC Namemethanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile
SMILESCC(C)N1c2ccccc2Sc2ccc(C#N)cc21.CS(=O)(=O)[O-]
InChIInChI=1S/C16H14N2S.CH4O3S/c1-11(2)18-13-5-3-4-6-15(13)19-16-8-7-12(10-17)9-14(16)18;1-5(2,3)4/h3-9,11H,1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyUTWPRDCNEBFTGP-UHFFFAOYSA-M
XLogP3.73
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile?
The IUPAC name of methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile (CID 19822648) is methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile.
What is the SMILES notation for methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile?
The canonical SMILES for methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile is CC(C)N1c2ccccc2Sc2ccc(C#N)cc21.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile?
The InChIKey is UTWPRDCNEBFTGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2S.CH4O3S/c1-11(2)18-13-5-3-4-6-15(13)19-16-8-7-12(10-17)9-14(16)18;1-5(2,3)4/h3-9,11H,1-2H3;1H3,(H,2,3,4)/p-1.
What are the key properties of methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile?
methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile has a molecular weight of 361.47 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;10-propan-2-ylphenothiazine-2-carbonitrile is sourced from PubChem (CID 19822648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).