2-butylsulfanylphenothiazin-3-one

C16H15NOS2 — CID 13240421

IUPAC2-butylsulfanylphenothiazin-3-one
SMILESCCCCSc1cc2nc3ccccc3sc-2cc1=O
InChIInChI=1S/C16H15NOS2/c1-2-3-8-19-16-9-12-15(10-13(16)18)20-14-7-5-4-6-11(14)17-12/h4-7,9-10H,2-3,8H2,1H3
InChIKeyYZNPMLLGNZWOPR-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.65
Rot. Bonds4

About 2-butylsulfanylphenothiazin-3-one

2-butylsulfanylphenothiazin-3-one (PubChem CID 13240421) has the molecular formula C16H15NOS2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-butylsulfanylphenothiazin-3-one.

Molecular Properties

Compound Name2-butylsulfanylphenothiazin-3-one
PubChem CID13240421
Molecular FormulaC16H15NOS2
Molecular Weight301.44 g/mol
Exact Mass301.06
IUPAC Name2-butylsulfanylphenothiazin-3-one
SMILESCCCCSc1cc2nc3ccccc3sc-2cc1=O
InChIInChI=1S/C16H15NOS2/c1-2-3-8-19-16-9-12-15(10-13(16)18)20-14-7-5-4-6-11(14)17-12/h4-7,9-10H,2-3,8H2,1H3
InChIKeyYZNPMLLGNZWOPR-UHFFFAOYSA-N
XLogP4.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexane;phenothiazin-3-one
CID 170982113
3-oxophenothiazine-2-carbonitrile
CID 71385021
dibutyl(phenothiazin-3-ylidene)azanium perchlorate
CID 10432510
phenothiazin-3-ylideneazanium
CID 88897995
1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate
CID 60546140
4-undecylsulfanylthiochromen-2-one
CID 167114720
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
2-(1-benzothiophen-2-yl)-4-methylquinoline
CID 71817881
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanylphenothiazin-3-one?
The IUPAC name of 2-butylsulfanylphenothiazin-3-one (CID 13240421) is 2-butylsulfanylphenothiazin-3-one.
What is the SMILES notation for 2-butylsulfanylphenothiazin-3-one?
The canonical SMILES for 2-butylsulfanylphenothiazin-3-one is CCCCSc1cc2nc3ccccc3sc-2cc1=O.
What is the InChIKey of 2-butylsulfanylphenothiazin-3-one?
The InChIKey is YZNPMLLGNZWOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS2/c1-2-3-8-19-16-9-12-15(10-13(16)18)20-14-7-5-4-6-11(14)17-12/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 2-butylsulfanylphenothiazin-3-one?
2-butylsulfanylphenothiazin-3-one has a molecular weight of 301.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylphenothiazin-3-one is sourced from PubChem (CID 13240421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).