[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate

C11H11ClS2 — CID 146314677

IUPAC[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
SMILESC/C=C(\Cl)CSC(=S)c1ccccc1
InChIInChI=1S/C11H11ClS2/c1-2-10(12)8-14-11(13)9-6-4-3-5-7-9/h2-7H,8H2,1H3/b10-2-
InChIKeyLGOBPNKRUBNBGK-SGAXSIHGSA-N
MW242.80 g/mol
LogP4.24
Rot. Bonds3

About [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate

[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate (PubChem CID 146314677) has the molecular formula C11H11ClS2 and a molecular weight of 242.80 g/mol. Its IUPAC name is [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate.

Molecular Properties

Compound Name[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
PubChem CID146314677
Molecular FormulaC11H11ClS2
Molecular Weight242.80 g/mol
Exact Mass242.00
IUPAC Name[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
SMILESC/C=C(\Cl)CSC(=S)c1ccccc1
InChIInChI=1S/C11H11ClS2/c1-2-10(12)8-14-11(13)9-6-4-3-5-7-9/h2-7H,8H2,1H3/b10-2-
InChIKeyLGOBPNKRUBNBGK-SGAXSIHGSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.80
LogP ≤ 54.24
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

ethyl benzenecarbodithioate
CID 578579
butyl benzenecarbodithioate
CID 578502
2-phenylethyl benzenecarbodithioate
CID 23390622
(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate
CID 102283188
ethane;methyl benzenecarbodithioate
CID 144606812
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
CID 54560307
benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide
CID 86048433
2-cyanoethyl benzenecarbodithioate
CID 87380012
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715
oxiran-2-ylmethyl benzenecarbodithioate
CID 155725175

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate?
The IUPAC name of [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate (CID 146314677) is [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate.
What is the SMILES notation for [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate?
The canonical SMILES for [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate is C/C=C(\Cl)CSC(=S)c1ccccc1.
What is the InChIKey of [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate?
The InChIKey is LGOBPNKRUBNBGK-SGAXSIHGSA-N. The full InChI is InChI=1S/C11H11ClS2/c1-2-10(12)8-14-11(13)9-6-4-3-5-7-9/h2-7H,8H2,1H3/b10-2-.
What are the key properties of [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate?
[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate has a molecular weight of 242.80 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-chlorobut-2-enyl] benzenecarbodithioate is sourced from PubChem (CID 146314677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).