4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol

C36H50OS — CID 101134255

IUPAC4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol
SMILESCC(C)c1cc(C(C)C)c(-c2cc(O)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2S)c(C(C)C)c1
InChIInChI=1S/C36H50OS/c1-19(2)25-13-28(21(5)6)34(29(14-25)22(7)8)32-17-27(37)18-33(36(32)38)35-30(23(9)10)15-26(20(3)4)16-31(35)24(11)12/h13-24,37-38H,1-12H3
InChIKeyFYXRDSSGGRLFLE-UHFFFAOYSA-N
MW530.86 g/mol
LogP11.76
Rot. Bonds8

About 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol

4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol (PubChem CID 101134255) has the molecular formula C36H50OS and a molecular weight of 530.86 g/mol. Its IUPAC name is 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol.

Molecular Properties

Compound Name4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol
PubChem CID101134255
Molecular FormulaC36H50OS
Molecular Weight530.86 g/mol
Exact Mass530.36
IUPAC Name4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol
SMILESCC(C)c1cc(C(C)C)c(-c2cc(O)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2S)c(C(C)C)c1
InChIInChI=1S/C36H50OS/c1-19(2)25-13-28(21(5)6)34(29(14-25)22(7)8)32-17-27(37)18-33(36(32)38)35-30(23(9)10)15-26(20(3)4)16-31(35)24(11)12/h13-24,37-38H,1-12H3
InChIKeyFYXRDSSGGRLFLE-UHFFFAOYSA-N
XLogP11.76
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
1,2,3,4-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzene
CID 91568727
4-(2,4-dimethylphenyl)-3,5-di(propan-2-yl)phenol
CID 70463233
CID 136828174
CID 136828174
CID 162408879
CID 162408879
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700
2-bromo-3,5-di(propan-2-yl)phenol
CID 11550631
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370
bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid
CID 139174643
2,4-di(propan-2-yl)phenol
CID 18048

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol?
The IUPAC name of 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol (CID 101134255) is 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol.
What is the SMILES notation for 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol?
The canonical SMILES for 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol is CC(C)c1cc(C(C)C)c(-c2cc(O)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2S)c(C(C)C)c1.
What is the InChIKey of 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol?
The InChIKey is FYXRDSSGGRLFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50OS/c1-19(2)25-13-28(21(5)6)34(29(14-25)22(7)8)32-17-27(37)18-33(36(32)38)35-30(23(9)10)15-26(20(3)4)16-31(35)24(11)12/h13-24,37-38H,1-12H3.
What are the key properties of 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol?
4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol has a molecular weight of 530.86 g/mol, XLogP of 11.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol is sourced from PubChem (CID 101134255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).