1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine

C27H35NOS — CID 142075807

IUPAC1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine
SMILESCCC(C)C.CCc1ccc(OC)cc1.Cc1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C13H11NS.C9H12O.C5H12/c1-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)15-13;1-3-8-4-6-9(10-2)7-5-8;1-4-5(2)3/h2-8,14H,1H3;4-7H,3H2,1-2H3;5H,4H2,1-3H3
InChIKeyCOBHPOWSEOOWHW-UHFFFAOYSA-N
MW421.65 g/mol
LogP8.51
Rot. Bonds3

About 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine

1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine (PubChem CID 142075807) has the molecular formula C27H35NOS and a molecular weight of 421.65 g/mol. Its IUPAC name is 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine.

Molecular Properties

Compound Name1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine
PubChem CID142075807
Molecular FormulaC27H35NOS
Molecular Weight421.65 g/mol
Exact Mass421.24
IUPAC Name1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine
SMILESCCC(C)C.CCc1ccc(OC)cc1.Cc1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C13H11NS.C9H12O.C5H12/c1-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)15-13;1-3-8-4-6-9(10-2)7-5-8;1-4-5(2)3/h2-8,14H,1H3;4-7H,3H2,1-2H3;5H,4H2,1-3H3
InChIKeyCOBHPOWSEOOWHW-UHFFFAOYSA-N
XLogP8.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.65
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine?
The IUPAC name of 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine (CID 142075807) is 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine.
What is the SMILES notation for 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine?
The canonical SMILES for 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine is CCC(C)C.CCc1ccc(OC)cc1.Cc1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine?
The InChIKey is COBHPOWSEOOWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NS.C9H12O.C5H12/c1-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)15-13;1-3-8-4-6-9(10-2)7-5-8;1-4-5(2)3/h2-8,14H,1H3;4-7H,3H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine?
1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine has a molecular weight of 421.65 g/mol, XLogP of 8.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methoxybenzene;2-methylbutane;2-methyl-10H-phenothiazine is sourced from PubChem (CID 142075807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).