butyl benzenecarbodithioate

C11H14S2 — CID 578502

IUPACbutyl benzenecarbodithioate
SMILESCCCCSC(=S)c1ccccc1
InChIInChI=1S/C11H14S2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyVHGUEFYFGNPGPM-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.90
Rot. Bonds4

About butyl benzenecarbodithioate

butyl benzenecarbodithioate (PubChem CID 578502) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is butyl benzenecarbodithioate.

Molecular Properties

Compound Namebutyl benzenecarbodithioate
PubChem CID578502
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Namebutyl benzenecarbodithioate
SMILESCCCCSC(=S)c1ccccc1
InChIInChI=1S/C11H14S2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyVHGUEFYFGNPGPM-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl benzenecarbodithioate
CID 578579
3-cyanopropyl benzenecarbodithioate
CID 87563220
2-phenylethyl benzenecarbodithioate
CID 23390622
2-cyanoethyl benzenecarbodithioate
CID 87380012
octyl 3,3-diphenylprop-2-enedithioate
CID 102189607
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
S-decyl benzenecarbothioate
CID 11616108
S-(benzenecarbonothioyl) propanethioate
CID 155123934
butyl diphenoxyphosphorylmethanedithioate
CID 12064349
heptyl N-phenylcarbamodithioate
CID 86226187
nonyl N-phenylcarbamodithioate
CID 12948617
[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
CID 146314677

Frequently Asked Questions

What is the IUPAC name of butyl benzenecarbodithioate?
The IUPAC name of butyl benzenecarbodithioate (CID 578502) is butyl benzenecarbodithioate.
What is the SMILES notation for butyl benzenecarbodithioate?
The canonical SMILES for butyl benzenecarbodithioate is CCCCSC(=S)c1ccccc1.
What is the InChIKey of butyl benzenecarbodithioate?
The InChIKey is VHGUEFYFGNPGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of butyl benzenecarbodithioate?
butyl benzenecarbodithioate has a molecular weight of 210.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzenecarbodithioate is sourced from PubChem (CID 578502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).