2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine

C20H16BrNO2S2 — CID 10252975

IUPAC2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine
SMILESCOc1cc2c(cc1OCSc1ccccc1Br)Nc1ccccc1S2
InChIInChI=1S/C20H16BrNO2S2/c1-23-16-11-20-15(22-14-7-3-5-9-19(14)26-20)10-17(16)24-12-25-18-8-4-2-6-13(18)21/h2-11,22H,12H2,1H3
InChIKeyRRMNHJWDWNFFPC-UHFFFAOYSA-N
MW446.39 g/mol
LogP6.79
Rot. Bonds5

About 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine

2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine (PubChem CID 10252975) has the molecular formula C20H16BrNO2S2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine
PubChem CID10252975
Molecular FormulaC20H16BrNO2S2
Molecular Weight446.39 g/mol
Exact Mass444.98
IUPAC Name2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine
SMILESCOc1cc2c(cc1OCSc1ccccc1Br)Nc1ccccc1S2
InChIInChI=1S/C20H16BrNO2S2/c1-23-16-11-20-15(22-14-7-3-5-9-19(14)26-20)10-17(16)24-12-25-18-8-4-2-6-13(18)21/h2-11,22H,12H2,1H3
InChIKeyRRMNHJWDWNFFPC-UHFFFAOYSA-N
XLogP6.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine (CID 10252975) is 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine is COc1cc2c(cc1OCSc1ccccc1Br)Nc1ccccc1S2.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine?
The InChIKey is RRMNHJWDWNFFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO2S2/c1-23-16-11-20-15(22-14-7-3-5-9-19(14)26-20)10-17(16)24-12-25-18-8-4-2-6-13(18)21/h2-11,22H,12H2,1H3.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine?
2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine has a molecular weight of 446.39 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethoxy]-3-methoxy-10H-phenothiazine is sourced from PubChem (CID 10252975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).