ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine

C27H39NO3S — CID 144504897

IUPACethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine
SMILESCC.CC.Cc1cc(CCCO)cc(C)c1Oc1ccc(O)cc1.NSc1ccccc1
InChIInChI=1S/C17H20O3.C6H7NS.2C2H6/c1-12-10-14(4-3-9-18)11-13(2)17(12)20-16-7-5-15(19)6-8-16;7-8-6-4-2-1-3-5-6;2*1-2/h5-8,10-11,18-19H,3-4,9H2,1-2H3;1-5H,7H2;2*1-2H3
InChIKeyBZZAXQSNEXXRPE-UHFFFAOYSA-N
MW457.68 g/mol
LogP7.43
Rot. Bonds6

About ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine

ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine (PubChem CID 144504897) has the molecular formula C27H39NO3S and a molecular weight of 457.68 g/mol. Its IUPAC name is ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine.

Molecular Properties

Compound Nameethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine
PubChem CID144504897
Molecular FormulaC27H39NO3S
Molecular Weight457.68 g/mol
Exact Mass457.27
IUPAC Nameethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine
SMILESCC.CC.Cc1cc(CCCO)cc(C)c1Oc1ccc(O)cc1.NSc1ccccc1
InChIInChI=1S/C17H20O3.C6H7NS.2C2H6/c1-12-10-14(4-3-9-18)11-13(2)17(12)20-16-7-5-15(19)6-8-16;7-8-6-4-2-1-3-5-6;2*1-2/h5-8,10-11,18-19H,3-4,9H2,1-2H3;1-5H,7H2;2*1-2H3
InChIKeyBZZAXQSNEXXRPE-UHFFFAOYSA-N
XLogP7.43
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine?
The IUPAC name of ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine (CID 144504897) is ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine.
What is the SMILES notation for ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine?
The canonical SMILES for ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine is CC.CC.Cc1cc(CCCO)cc(C)c1Oc1ccc(O)cc1.NSc1ccccc1.
What is the InChIKey of ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine?
The InChIKey is BZZAXQSNEXXRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3.C6H7NS.2C2H6/c1-12-10-14(4-3-9-18)11-13(2)17(12)20-16-7-5-15(19)6-8-16;7-8-6-4-2-1-3-5-6;2*1-2/h5-8,10-11,18-19H,3-4,9H2,1-2H3;1-5H,7H2;2*1-2H3.
What are the key properties of ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine?
ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine has a molecular weight of 457.68 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine is sourced from PubChem (CID 144504897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).