ethane;methyl benzenecarbodithioate

C12H20S2 — CID 144606812

IUPACethane;methyl benzenecarbodithioate
SMILESCC.CC.CSC(=S)c1ccccc1
InChIInChI=1S/C8H8S2.2C2H6/c1-10-8(9)7-5-3-2-4-6-7;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyWHUOYTMBJBJGIK-UHFFFAOYSA-N
MW228.43 g/mol
LogP4.78
Rot. Bonds1

About ethane;methyl benzenecarbodithioate

ethane;methyl benzenecarbodithioate (PubChem CID 144606812) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is ethane;methyl benzenecarbodithioate.

Molecular Properties

Compound Nameethane;methyl benzenecarbodithioate
PubChem CID144606812
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Nameethane;methyl benzenecarbodithioate
SMILESCC.CC.CSC(=S)c1ccccc1
InChIInChI=1S/C8H8S2.2C2H6/c1-10-8(9)7-5-3-2-4-6-7;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyWHUOYTMBJBJGIK-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 54.78
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

methyl 4-phenylbenzenecarbodithioate
CID 14982602
ethyl benzenecarbodithioate
CID 578579
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
methyl 4-ethenylbenzenecarbodithioate
CID 19973825
S-(benzenecarbonothioyl) propanethioate
CID 155123934
1-cyanoethyl benzenecarbodithioate
CID 59751186
butyl benzenecarbodithioate
CID 578502
methyl 2-iodobenzenecarbodithioate
CID 11737952
2-phenylethyl benzenecarbodithioate
CID 23390622
ethane;methyl N-phenylbenzenecarboximidothioate
CID 90772274
(E)-2-methylsulfanyl-1,2-diphenylethenethiol
CID 3004109

Frequently Asked Questions

What is the IUPAC name of ethane;methyl benzenecarbodithioate?
The IUPAC name of ethane;methyl benzenecarbodithioate (CID 144606812) is ethane;methyl benzenecarbodithioate.
What is the SMILES notation for ethane;methyl benzenecarbodithioate?
The canonical SMILES for ethane;methyl benzenecarbodithioate is CC.CC.CSC(=S)c1ccccc1.
What is the InChIKey of ethane;methyl benzenecarbodithioate?
The InChIKey is WHUOYTMBJBJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S2.2C2H6/c1-10-8(9)7-5-3-2-4-6-7;2*1-2/h2-6H,1H3;2*1-2H3.
What are the key properties of ethane;methyl benzenecarbodithioate?
ethane;methyl benzenecarbodithioate has a molecular weight of 228.43 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl benzenecarbodithioate is sourced from PubChem (CID 144606812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).