(4-bromophenyl)methyl benzenecarbodithioate

C14H11BrS2 — CID 101118785

IUPAC(4-bromophenyl)methyl benzenecarbodithioate
SMILESS=C(SCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrS2/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyNRQJWPGEURTLFS-UHFFFAOYSA-N
MW323.28 g/mol
LogP5.06
Rot. Bonds3

About (4-bromophenyl)methyl benzenecarbodithioate

(4-bromophenyl)methyl benzenecarbodithioate (PubChem CID 101118785) has the molecular formula C14H11BrS2 and a molecular weight of 323.28 g/mol. Its IUPAC name is (4-bromophenyl)methyl benzenecarbodithioate.

Molecular Properties

Compound Name(4-bromophenyl)methyl benzenecarbodithioate
PubChem CID101118785
Molecular FormulaC14H11BrS2
Molecular Weight323.28 g/mol
Exact Mass321.95
IUPAC Name(4-bromophenyl)methyl benzenecarbodithioate
SMILESS=C(SCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrS2/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyNRQJWPGEURTLFS-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.28
LogP ≤ 55.06
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 (4-bromophenyl)methyl benzenecarbodithioate?
The IUPAC name of (4-bromophenyl)methyl benzenecarbodithioate (CID 101118785) is (4-bromophenyl)methyl benzenecarbodithioate.
What is the SMILES notation for (4-bromophenyl)methyl benzenecarbodithioate?
The canonical SMILES for (4-bromophenyl)methyl benzenecarbodithioate is S=C(SCc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (4-bromophenyl)methyl benzenecarbodithioate?
The InChIKey is NRQJWPGEURTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrS2/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of (4-bromophenyl)methyl benzenecarbodithioate?
(4-bromophenyl)methyl benzenecarbodithioate has a molecular weight of 323.28 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl benzenecarbodithioate is sourced from PubChem (CID 101118785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).