2,3,3-trimethylbutan-2-yl benzenecarbodithioate

C14H20S2 — CID 59257508

IUPAC2,3,3-trimethylbutan-2-yl benzenecarbodithioate
SMILESCC(C)(C)C(C)(C)SC(=S)c1ccccc1
InChIInChI=1S/C14H20S2/c1-13(2,3)14(4,5)16-12(15)11-9-7-6-8-10-11/h6-10H,1-5H3
InChIKeyZBASBTFUUUTFAO-UHFFFAOYSA-N
MW252.45 g/mol
LogP4.92
Rot. Bonds2

About 2,3,3-trimethylbutan-2-yl benzenecarbodithioate

2,3,3-trimethylbutan-2-yl benzenecarbodithioate (PubChem CID 59257508) has the molecular formula C14H20S2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2,3,3-trimethylbutan-2-yl benzenecarbodithioate.

Molecular Properties

Compound Name2,3,3-trimethylbutan-2-yl benzenecarbodithioate
PubChem CID59257508
Molecular FormulaC14H20S2
Molecular Weight252.45 g/mol
Exact Mass252.10
IUPAC Name2,3,3-trimethylbutan-2-yl benzenecarbodithioate
SMILESCC(C)(C)C(C)(C)SC(=S)c1ccccc1
InChIInChI=1S/C14H20S2/c1-13(2,3)14(4,5)16-12(15)11-9-7-6-8-10-11/h6-10H,1-5H3
InChIKeyZBASBTFUUUTFAO-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
CID 59819125
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077
ethane;methyl benzenecarbodithioate
CID 144606812
ethyl benzenecarbodithioate
CID 578579
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
2,2-dimethylpropane;diphenylmethanone
CID 159191976
O-tert-butyl benzenecarbothioate
CID 56986939
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
S-(benzenecarbonothioyl) propanethioate
CID 155123934
1-cyanoethyl benzenecarbodithioate
CID 59751186

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylbutan-2-yl benzenecarbodithioate?
The IUPAC name of 2,3,3-trimethylbutan-2-yl benzenecarbodithioate (CID 59257508) is 2,3,3-trimethylbutan-2-yl benzenecarbodithioate.
What is the SMILES notation for 2,3,3-trimethylbutan-2-yl benzenecarbodithioate?
The canonical SMILES for 2,3,3-trimethylbutan-2-yl benzenecarbodithioate is CC(C)(C)C(C)(C)SC(=S)c1ccccc1.
What is the InChIKey of 2,3,3-trimethylbutan-2-yl benzenecarbodithioate?
The InChIKey is ZBASBTFUUUTFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S2/c1-13(2,3)14(4,5)16-12(15)11-9-7-6-8-10-11/h6-10H,1-5H3.
What are the key properties of 2,3,3-trimethylbutan-2-yl benzenecarbodithioate?
2,3,3-trimethylbutan-2-yl benzenecarbodithioate has a molecular weight of 252.45 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylbutan-2-yl benzenecarbodithioate is sourced from PubChem (CID 59257508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).