ethyl benzenecarbodithioate

C9H10S2 — CID 578579

IUPACethyl benzenecarbodithioate
SMILESCCSC(=S)c1ccccc1
InChIInChI=1S/C9H10S2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIKQMQWBFIXCPID-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.12
Rot. Bonds2

About ethyl benzenecarbodithioate

ethyl benzenecarbodithioate (PubChem CID 578579) has the molecular formula C9H10S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is ethyl benzenecarbodithioate.

Molecular Properties

Compound Nameethyl benzenecarbodithioate
PubChem CID578579
Molecular FormulaC9H10S2
Molecular Weight182.31 g/mol
Exact Mass182.02
IUPAC Nameethyl benzenecarbodithioate
SMILESCCSC(=S)c1ccccc1
InChIInChI=1S/C9H10S2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIKQMQWBFIXCPID-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

butyl benzenecarbodithioate
CID 578502
2-phenylethyl benzenecarbodithioate
CID 23390622
[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
CID 146314677
ethane;methyl benzenecarbodithioate
CID 144606812
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
CID 54560307
S-(benzenecarbonothioyl) propanethioate
CID 155123934
benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide
CID 86048433
2-cyanoethyl benzenecarbodithioate
CID 87380012
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715
oxiran-2-ylmethyl benzenecarbodithioate
CID 155725175
(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
3-cyanopropyl benzenecarbodithioate
CID 87563220

Frequently Asked Questions

What is the IUPAC name of ethyl benzenecarbodithioate?
The IUPAC name of ethyl benzenecarbodithioate (CID 578579) is ethyl benzenecarbodithioate.
What is the SMILES notation for ethyl benzenecarbodithioate?
The canonical SMILES for ethyl benzenecarbodithioate is CCSC(=S)c1ccccc1.
What is the InChIKey of ethyl benzenecarbodithioate?
The InChIKey is IKQMQWBFIXCPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl benzenecarbodithioate?
ethyl benzenecarbodithioate has a molecular weight of 182.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzenecarbodithioate is sourced from PubChem (CID 578579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).