4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol

C17H26N2O2S — CID 129262142

IUPAC4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol
SMILESCSC1OC(C)C(C)C(N/C=C(\N)c2cccc(C)c2)C1O
InChIInChI=1S/C17H26N2O2S/c1-10-6-5-7-13(8-10)14(18)9-19-15-11(2)12(3)21-17(22-4)16(15)20/h5-9,11-12,15-17,19-20H,18H2,1-4H3/b14-9-
InChIKeyCHCANXRINVFWEL-ZROIWOOFSA-N
MW322.47 g/mol
LogP2.32
Rot. Bonds4

About 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol

4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol (PubChem CID 129262142) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol
PubChem CID129262142
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol
SMILESCSC1OC(C)C(C)C(N/C=C(\N)c2cccc(C)c2)C1O
InChIInChI=1S/C17H26N2O2S/c1-10-6-5-7-13(8-10)14(18)9-19-15-11(2)12(3)21-17(22-4)16(15)20/h5-9,11-12,15-17,19-20H,18H2,1-4H3/b14-9-
InChIKeyCHCANXRINVFWEL-ZROIWOOFSA-N
XLogP2.32
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol (CID 129262142) is 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol is CSC1OC(C)C(C)C(N/C=C(\N)c2cccc(C)c2)C1O.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol?
The InChIKey is CHCANXRINVFWEL-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-10-6-5-7-13(8-10)14(18)9-19-15-11(2)12(3)21-17(22-4)16(15)20/h5-9,11-12,15-17,19-20H,18H2,1-4H3/b14-9-.
What are the key properties of 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol?
4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol has a molecular weight of 322.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]-5,6-dimethyl-2-methylsulfanyloxan-3-ol is sourced from PubChem (CID 129262142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).