benzyl 4-chlorobenzenecarbodithioate

C14H11ClS2 — CID 13359576

IUPACbenzyl 4-chlorobenzenecarbodithioate
SMILESS=C(SCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClS2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyNTEOVSMTYUCTKA-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.95
Rot. Bonds3

About benzyl 4-chlorobenzenecarbodithioate

benzyl 4-chlorobenzenecarbodithioate (PubChem CID 13359576) has the molecular formula C14H11ClS2 and a molecular weight of 278.83 g/mol. Its IUPAC name is benzyl 4-chlorobenzenecarbodithioate.

Molecular Properties

Compound Namebenzyl 4-chlorobenzenecarbodithioate
PubChem CID13359576
Molecular FormulaC14H11ClS2
Molecular Weight278.83 g/mol
Exact Mass278.00
IUPAC Namebenzyl 4-chlorobenzenecarbodithioate
SMILESS=C(SCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClS2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyNTEOVSMTYUCTKA-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of benzyl 4-chlorobenzenecarbodithioate?
The IUPAC name of benzyl 4-chlorobenzenecarbodithioate (CID 13359576) is benzyl 4-chlorobenzenecarbodithioate.
What is the SMILES notation for benzyl 4-chlorobenzenecarbodithioate?
The canonical SMILES for benzyl 4-chlorobenzenecarbodithioate is S=C(SCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of benzyl 4-chlorobenzenecarbodithioate?
The InChIKey is NTEOVSMTYUCTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClS2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of benzyl 4-chlorobenzenecarbodithioate?
benzyl 4-chlorobenzenecarbodithioate has a molecular weight of 278.83 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-chlorobenzenecarbodithioate is sourced from PubChem (CID 13359576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).