2-phenylpropan-2-yl benzenecarbodithioate

C16H16S2 — CID 11065602

IUPAC2-phenylpropan-2-yl benzenecarbodithioate
SMILESCC(C)(SC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16S2/c1-16(2,14-11-7-4-8-12-14)18-15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKeyKOBJYYDWSKDEGY-UHFFFAOYSA-N
MW272.44 g/mol
LogP5.03
Rot. Bonds3

About 2-phenylpropan-2-yl benzenecarbodithioate

2-phenylpropan-2-yl benzenecarbodithioate (PubChem CID 11065602) has the molecular formula C16H16S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-phenylpropan-2-yl benzenecarbodithioate.

Molecular Properties

Compound Name2-phenylpropan-2-yl benzenecarbodithioate
PubChem CID11065602
Molecular FormulaC16H16S2
Molecular Weight272.44 g/mol
Exact Mass272.07
IUPAC Name2-phenylpropan-2-yl benzenecarbodithioate
SMILESCC(C)(SC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16S2/c1-16(2,14-11-7-4-8-12-14)18-15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKeyKOBJYYDWSKDEGY-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl benzenecarbodithioate?
The IUPAC name of 2-phenylpropan-2-yl benzenecarbodithioate (CID 11065602) is 2-phenylpropan-2-yl benzenecarbodithioate.
What is the SMILES notation for 2-phenylpropan-2-yl benzenecarbodithioate?
The canonical SMILES for 2-phenylpropan-2-yl benzenecarbodithioate is CC(C)(SC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl benzenecarbodithioate?
The InChIKey is KOBJYYDWSKDEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S2/c1-16(2,14-11-7-4-8-12-14)18-15(17)13-9-5-3-6-10-13/h3-12H,1-2H3.
What are the key properties of 2-phenylpropan-2-yl benzenecarbodithioate?
2-phenylpropan-2-yl benzenecarbodithioate has a molecular weight of 272.44 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl benzenecarbodithioate is sourced from PubChem (CID 11065602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).