39-bromononatriacontylcarbamodithioic acid

C40H80BrNS2 — CID 87691261

IUPAC39-bromononatriacontylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C40H80BrNS2/c41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(43)44/h1-39H2,(H2,42,43,44)
InChIKeyLFWUPQHXIMOUPA-UHFFFAOYSA-N
MW719.12 g/mol
LogP15.62
Rot. Bonds39

About 39-bromononatriacontylcarbamodithioic acid

39-bromononatriacontylcarbamodithioic acid (PubChem CID 87691261) has the molecular formula C40H80BrNS2 and a molecular weight of 719.12 g/mol. Its IUPAC name is 39-bromononatriacontylcarbamodithioic acid.

Molecular Properties

Compound Name39-bromononatriacontylcarbamodithioic acid
PubChem CID87691261
Molecular FormulaC40H80BrNS2
Molecular Weight719.12 g/mol
Exact Mass717.49
IUPAC Name39-bromononatriacontylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C40H80BrNS2/c41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(43)44/h1-39H2,(H2,42,43,44)
InChIKeyLFWUPQHXIMOUPA-UHFFFAOYSA-N
XLogP15.62
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.12
LogP ≤ 515.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

19-bromononadecylcarbamodithioic acid
CID 87691084
22-bromodocosylcarbamodithioic acid
CID 87691244
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
22-aminodocosylcarbamodithioic acid
CID 87691165
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
27-iodoheptacosylcarbamodithioic acid
CID 87691248
28-iodooctacosylcarbamodithioic acid
CID 87691231

Frequently Asked Questions

What is the IUPAC name of 39-bromononatriacontylcarbamodithioic acid?
The IUPAC name of 39-bromononatriacontylcarbamodithioic acid (CID 87691261) is 39-bromononatriacontylcarbamodithioic acid.
What is the SMILES notation for 39-bromononatriacontylcarbamodithioic acid?
The canonical SMILES for 39-bromononatriacontylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 39-bromononatriacontylcarbamodithioic acid?
The InChIKey is LFWUPQHXIMOUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80BrNS2/c41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(43)44/h1-39H2,(H2,42,43,44).
What are the key properties of 39-bromononatriacontylcarbamodithioic acid?
39-bromononatriacontylcarbamodithioic acid has a molecular weight of 719.12 g/mol, XLogP of 15.62, 39 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 39-bromononatriacontylcarbamodithioic acid is sourced from PubChem (CID 87691261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).