3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol

C24H26O2S — CID 22116981

IUPAC3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(C(O)C#Cc3ccc(C=S=O)cc3)ccc21
InChIInChI=1S/C24H26O2S/c1-23(2)13-14-24(3,4)21-15-19(10-11-20(21)23)22(25)12-9-17-5-7-18(8-6-17)16-27-26/h5-8,10-11,15-16,22,25H,13-14H2,1-4H3
InChIKeyIRIOJALNCJJAEF-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.48
Rot. Bonds2

About 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol

3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol (PubChem CID 22116981) has the molecular formula C24H26O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol
PubChem CID22116981
Molecular FormulaC24H26O2S
Molecular Weight378.54 g/mol
Exact Mass378.17
IUPAC Name3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(C(O)C#Cc3ccc(C=S=O)cc3)ccc21
InChIInChI=1S/C24H26O2S/c1-23(2)13-14-24(3,4)21-15-19(10-11-20(21)23)22(25)12-9-17-5-7-18(8-6-17)16-27-26/h5-8,10-11,15-16,22,25H,13-14H2,1-4H3
InChIKeyIRIOJALNCJJAEF-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The IUPAC name of 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol (CID 22116981) is 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol is CC1(C)CCC(C)(C)c2cc(C(O)C#Cc3ccc(C=S=O)cc3)ccc21.
What is the InChIKey of 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
The InChIKey is IRIOJALNCJJAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2S/c1-23(2)13-14-24(3,4)21-15-19(10-11-20(21)23)22(25)12-9-17-5-7-18(8-6-17)16-27-26/h5-8,10-11,15-16,22,25H,13-14H2,1-4H3.
What are the key properties of 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol?
3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol has a molecular weight of 378.54 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(sulfinylmethyl)phenyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-yn-1-ol is sourced from PubChem (CID 22116981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).