2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol

C15H22OS — CID 21497689

IUPAC2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol
SMILESCC(C)c1cc(CC2CS2)cc(C(C)C)c1O
InChIInChI=1S/C15H22OS/c1-9(2)13-6-11(5-12-8-17-12)7-14(10(3)4)15(13)16/h6-7,9-10,12,16H,5,8H2,1-4H3
InChIKeyLNARRGWQQHVHRY-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.30
Rot. Bonds4

About 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol

2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol (PubChem CID 21497689) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol.

Molecular Properties

Compound Name2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol
PubChem CID21497689
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol
SMILESCC(C)c1cc(CC2CS2)cc(C(C)C)c1O
InChIInChI=1S/C15H22OS/c1-9(2)13-6-11(5-12-8-17-12)7-14(10(3)4)15(13)16/h6-7,9-10,12,16H,5,8H2,1-4H3
InChIKeyLNARRGWQQHVHRY-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol?
The IUPAC name of 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol (CID 21497689) is 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol.
What is the SMILES notation for 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol?
The canonical SMILES for 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol is CC(C)c1cc(CC2CS2)cc(C(C)C)c1O.
What is the InChIKey of 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol?
The InChIKey is LNARRGWQQHVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-9(2)13-6-11(5-12-8-17-12)7-14(10(3)4)15(13)16/h6-7,9-10,12,16H,5,8H2,1-4H3.
What are the key properties of 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol?
2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol has a molecular weight of 250.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol is sourced from PubChem (CID 21497689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).