(3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine

C18H19NO3S2 — CID 144921547

IUPAC(3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine
SMILESO=S1O[C@H]2CCCC[C@H]2O1.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C12H9NS.C6H10O3S/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;7-10-8-5-3-1-2-4-6(5)9-10/h1-8,13H;5-6H,1-4H2/t;5-,6+,10?
InChIKeyMTPWHVVNMDLXOX-POJKYNLASA-N
MW361.49 g/mol
LogP4.82
Rot. Bonds

About (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine

(3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine (PubChem CID 144921547) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine.

Molecular Properties

Compound Name(3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine
PubChem CID144921547
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name(3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine
SMILESO=S1O[C@H]2CCCC[C@H]2O1.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C12H9NS.C6H10O3S/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;7-10-8-5-3-1-2-4-6(5)9-10/h1-8,13H;5-6H,1-4H2/t;5-,6+,10?
InChIKeyMTPWHVVNMDLXOX-POJKYNLASA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

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CID 144921542
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diphenylmethanone;10H-phenothiazine
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CID 13112891
10H-phenothiazine;1-phenylethenylbenzene
CID 174552079
2-methyl-10H-phenothiazine
CID 611628
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CID 173344375
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine
CID 18787840
2-[(E)-2-phenylethenyl]-10H-phenothiazine
CID 139233874
(2Z)-N-cyclopentyl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307047

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine?
The IUPAC name of (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine (CID 144921547) is (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine.
What is the SMILES notation for (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine?
The canonical SMILES for (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine is O=S1O[C@H]2CCCC[C@H]2O1.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine?
The InChIKey is MTPWHVVNMDLXOX-POJKYNLASA-N. The full InChI is InChI=1S/C12H9NS.C6H10O3S/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;7-10-8-5-3-1-2-4-6(5)9-10/h1-8,13H;5-6H,1-4H2/t;5-,6+,10?.
What are the key properties of (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine?
(3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine has a molecular weight of 361.49 g/mol, XLogP of 4.82, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine is sourced from PubChem (CID 144921547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).