(4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine

C13H20BrNOS2 — CID 174784468

IUPAC(4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(S)Sc1ccc(Br)cc1
InChIInChI=1S/C7H5BrOS2.C6H15N/c8-5-1-3-6(4-2-5)11-7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10);4-6H2,1-3H3
InChIKeyNPMJQGGUBPGWDJ-UHFFFAOYSA-N
MW350.35 g/mol
LogP4.94
Rot. Bonds4

About (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine

(4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine (PubChem CID 174784468) has the molecular formula C13H20BrNOS2 and a molecular weight of 350.35 g/mol. Its IUPAC name is (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine.

Molecular Properties

Compound Name(4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine
PubChem CID174784468
Molecular FormulaC13H20BrNOS2
Molecular Weight350.35 g/mol
Exact Mass349.02
IUPAC Name(4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(S)Sc1ccc(Br)cc1
InChIInChI=1S/C7H5BrOS2.C6H15N/c8-5-1-3-6(4-2-5)11-7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10);4-6H2,1-3H3
InChIKeyNPMJQGGUBPGWDJ-UHFFFAOYSA-N
XLogP4.94
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine?
The IUPAC name of (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine (CID 174784468) is (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine.
What is the SMILES notation for (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine?
The canonical SMILES for (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine is CCN(CC)CC.O=C(S)Sc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine?
The InChIKey is NPMJQGGUBPGWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrOS2.C6H15N/c8-5-1-3-6(4-2-5)11-7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10);4-6H2,1-3H3.
What are the key properties of (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine?
(4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine has a molecular weight of 350.35 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine is sourced from PubChem (CID 174784468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).