5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane

C17H22S2 — CID 22421072

IUPAC5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane
SMILESCC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1
InChIInChI=1S/C17H22S2/c1-5-6-13-7-9-14(10-8-13)16-18-11-15(12-19-16)17(2,3)4/h7-10,15-16H,11-12H2,1-4H3
InChIKeyQJCQEAQHBMKTCT-UHFFFAOYSA-N
MW290.50 g/mol
LogP5.20
Rot. Bonds1

About 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane

5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane (PubChem CID 22421072) has the molecular formula C17H22S2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane.

Molecular Properties

Compound Name5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane
PubChem CID22421072
Molecular FormulaC17H22S2
Molecular Weight290.50 g/mol
Exact Mass290.12
IUPAC Name5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane
SMILESCC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1
InChIInChI=1S/C17H22S2/c1-5-6-13-7-9-14(10-8-13)16-18-11-15(12-19-16)17(2,3)4/h7-10,15-16H,11-12H2,1-4H3
InChIKeyQJCQEAQHBMKTCT-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane?
The IUPAC name of 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane (CID 22421072) is 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane.
What is the SMILES notation for 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane?
The canonical SMILES for 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane is CC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1.
What is the InChIKey of 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane?
The InChIKey is QJCQEAQHBMKTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S2/c1-5-6-13-7-9-14(10-8-13)16-18-11-15(12-19-16)17(2,3)4/h7-10,15-16H,11-12H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane?
5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane has a molecular weight of 290.50 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-prop-1-ynylphenyl)-1,3-dithiane is sourced from PubChem (CID 22421072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).