4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol

C16H18OS2 — CID 101200718

IUPAC4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol
SMILESCC(C)(C)Oc1ccc(Sc2ccc(S)cc2)cc1
InChIInChI=1S/C16H18OS2/c1-16(2,3)17-12-4-8-14(9-5-12)19-15-10-6-13(18)7-11-15/h4-11,18H,1-3H3
InChIKeyGHROFEBWABTTAC-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.30
Rot. Bonds3

About 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol (PubChem CID 101200718) has the molecular formula C16H18OS2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol
PubChem CID101200718
Molecular FormulaC16H18OS2
Molecular Weight290.45 g/mol
Exact Mass290.08
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol
SMILESCC(C)(C)Oc1ccc(Sc2ccc(S)cc2)cc1
InChIInChI=1S/C16H18OS2/c1-16(2,3)17-12-4-8-14(9-5-12)19-15-10-6-13(18)7-11-15/h4-11,18H,1-3H3
InChIKeyGHROFEBWABTTAC-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol (CID 101200718) is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol is CC(C)(C)Oc1ccc(Sc2ccc(S)cc2)cc1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol?
The InChIKey is GHROFEBWABTTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS2/c1-16(2,3)17-12-4-8-14(9-5-12)19-15-10-6-13(18)7-11-15/h4-11,18H,1-3H3.
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol?
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol has a molecular weight of 290.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol is sourced from PubChem (CID 101200718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).