15-sulfanylpentadecylcarbamodithioic acid

C16H33NS3 — CID 87691390

IUPAC15-sulfanylpentadecylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCS
InChIInChI=1S/C16H33NS3/c18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-16(19)20/h18H,1-15H2,(H2,17,19,20)
InChIKeyIJRKHEFQMULSBX-UHFFFAOYSA-N
MW335.65 g/mol
LogP5.79
Rot. Bonds15

About 15-sulfanylpentadecylcarbamodithioic acid

15-sulfanylpentadecylcarbamodithioic acid (PubChem CID 87691390) has the molecular formula C16H33NS3 and a molecular weight of 335.65 g/mol. Its IUPAC name is 15-sulfanylpentadecylcarbamodithioic acid.

Molecular Properties

Compound Name15-sulfanylpentadecylcarbamodithioic acid
PubChem CID87691390
Molecular FormulaC16H33NS3
Molecular Weight335.65 g/mol
Exact Mass335.18
IUPAC Name15-sulfanylpentadecylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCS
InChIInChI=1S/C16H33NS3/c18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-16(19)20/h18H,1-15H2,(H2,17,19,20)
InChIKeyIJRKHEFQMULSBX-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.65
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-sulfanyltridecylcarbamodithioic acid
CID 87691149
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
28-iodooctacosylcarbamodithioic acid
CID 87691231
23-chlorotricosylcarbamodithioic acid
CID 87690774
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
27-iodoheptacosylcarbamodithioic acid
CID 87691248
19-bromononadecylcarbamodithioic acid
CID 87691084
22-aminodocosylcarbamodithioic acid
CID 87691165
23-iodotricosylcarbamodithioic acid
CID 87691353

Frequently Asked Questions

What is the IUPAC name of 15-sulfanylpentadecylcarbamodithioic acid?
The IUPAC name of 15-sulfanylpentadecylcarbamodithioic acid (CID 87691390) is 15-sulfanylpentadecylcarbamodithioic acid.
What is the SMILES notation for 15-sulfanylpentadecylcarbamodithioic acid?
The canonical SMILES for 15-sulfanylpentadecylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCCCS.
What is the InChIKey of 15-sulfanylpentadecylcarbamodithioic acid?
The InChIKey is IJRKHEFQMULSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS3/c18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-16(19)20/h18H,1-15H2,(H2,17,19,20).
What are the key properties of 15-sulfanylpentadecylcarbamodithioic acid?
15-sulfanylpentadecylcarbamodithioic acid has a molecular weight of 335.65 g/mol, XLogP of 5.79, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-sulfanylpentadecylcarbamodithioic acid is sourced from PubChem (CID 87691390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).