formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol

C27H34O4S — CID 6455864

IUPACformaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESC=O.CC(C)(C)CC(C)(C)c1ccc(O)cc1.Oc1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C14H22O.C12H10O2S.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-2/h6-9,15H,10H2,1-5H3;1-8,13-14H;1H2
InChIKeyPDHFCNRBVVODOM-UHFFFAOYSA-N
MW454.63 g/mol
LogP7.17
Rot. Bonds4

About formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol

formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 6455864) has the molecular formula C27H34O4S and a molecular weight of 454.63 g/mol. Its IUPAC name is formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Nameformaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID6455864
Molecular FormulaC27H34O4S
Molecular Weight454.63 g/mol
Exact Mass454.22
IUPAC Nameformaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESC=O.CC(C)(C)CC(C)(C)c1ccc(O)cc1.Oc1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C14H22O.C12H10O2S.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-2/h6-9,15H,10H2,1-5H3;1-8,13-14H;1H2
InChIKeyPDHFCNRBVVODOM-UHFFFAOYSA-N
XLogP7.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol (CID 6455864) is formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol is C=O.CC(C)(C)CC(C)(C)c1ccc(O)cc1.Oc1ccc(Sc2ccc(O)cc2)cc1.
What is the InChIKey of formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is PDHFCNRBVVODOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C12H10O2S.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-2/h6-9,15H,10H2,1-5H3;1-8,13-14H;1H2.
What are the key properties of formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 454.63 g/mol, XLogP of 7.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 6455864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).