hexane;phenothiazin-3-one

C18H21NOS — CID 170982113

IUPAChexane;phenothiazin-3-one
SMILESCCCCCC.O=c1ccc2nc3ccccc3sc-2c1
InChIInChI=1S/C12H7NOS.C6H14/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;1-3-5-6-4-2/h1-7H;3-6H2,1-2H3
InChIKeyPRLNAJTXNBOEPC-UHFFFAOYSA-N
MW299.44 g/mol
LogP5.35
Rot. Bonds3

About hexane;phenothiazin-3-one

hexane;phenothiazin-3-one (PubChem CID 170982113) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is hexane;phenothiazin-3-one.

Molecular Properties

Compound Namehexane;phenothiazin-3-one
PubChem CID170982113
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Namehexane;phenothiazin-3-one
SMILESCCCCCC.O=c1ccc2nc3ccccc3sc-2c1
InChIInChI=1S/C12H7NOS.C6H14/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;1-3-5-6-4-2/h1-7H;3-6H2,1-2H3
InChIKeyPRLNAJTXNBOEPC-UHFFFAOYSA-N
XLogP5.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfanylphenothiazin-3-one
CID 13240421
dibutyl(phenothiazin-3-ylidene)azanium perchlorate
CID 10432510
phenothiazin-3-ylideneazanium
CID 88897995
7-methylsulfanylphenothiazin-3-one
CID 86104223
10-dodecylphenazin-2-one
CID 10570808
N-phenylphenothiazin-3-imine
CID 11219951
7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane
CID 171553806
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
3-oxophenothiazine-2-carbonitrile
CID 71385021
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
CID 21196957

Frequently Asked Questions

What is the IUPAC name of hexane;phenothiazin-3-one?
The IUPAC name of hexane;phenothiazin-3-one (CID 170982113) is hexane;phenothiazin-3-one.
What is the SMILES notation for hexane;phenothiazin-3-one?
The canonical SMILES for hexane;phenothiazin-3-one is CCCCCC.O=c1ccc2nc3ccccc3sc-2c1.
What is the InChIKey of hexane;phenothiazin-3-one?
The InChIKey is PRLNAJTXNBOEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NOS.C6H14/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;1-3-5-6-4-2/h1-7H;3-6H2,1-2H3.
What are the key properties of hexane;phenothiazin-3-one?
hexane;phenothiazin-3-one has a molecular weight of 299.44 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;phenothiazin-3-one is sourced from PubChem (CID 170982113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).