13-sulfanyltridecylcarbamodithioic acid

C14H29NS3 — CID 87691149

IUPAC13-sulfanyltridecylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCS
InChIInChI=1S/C14H29NS3/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-14(17)18/h16H,1-13H2,(H2,15,17,18)
InChIKeyRDURAXRADIIHME-UHFFFAOYSA-N
MW307.59 g/mol
LogP5.01
Rot. Bonds13

About 13-sulfanyltridecylcarbamodithioic acid

13-sulfanyltridecylcarbamodithioic acid (PubChem CID 87691149) has the molecular formula C14H29NS3 and a molecular weight of 307.59 g/mol. Its IUPAC name is 13-sulfanyltridecylcarbamodithioic acid.

Molecular Properties

Compound Name13-sulfanyltridecylcarbamodithioic acid
PubChem CID87691149
Molecular FormulaC14H29NS3
Molecular Weight307.59 g/mol
Exact Mass307.15
IUPAC Name13-sulfanyltridecylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCS
InChIInChI=1S/C14H29NS3/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-14(17)18/h16H,1-13H2,(H2,15,17,18)
InChIKeyRDURAXRADIIHME-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.59
LogP ≤ 55.01
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

15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
27-iodoheptacosylcarbamodithioic acid
CID 87691248
28-iodooctacosylcarbamodithioic acid
CID 87691231
23-chlorotricosylcarbamodithioic acid
CID 87690774
19-bromononadecylcarbamodithioic acid
CID 87691084
22-aminodocosylcarbamodithioic acid
CID 87691165
23-iodotricosylcarbamodithioic acid
CID 87691353

Frequently Asked Questions

What is the IUPAC name of 13-sulfanyltridecylcarbamodithioic acid?
The IUPAC name of 13-sulfanyltridecylcarbamodithioic acid (CID 87691149) is 13-sulfanyltridecylcarbamodithioic acid.
What is the SMILES notation for 13-sulfanyltridecylcarbamodithioic acid?
The canonical SMILES for 13-sulfanyltridecylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCS.
What is the InChIKey of 13-sulfanyltridecylcarbamodithioic acid?
The InChIKey is RDURAXRADIIHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS3/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-14(17)18/h16H,1-13H2,(H2,15,17,18).
What are the key properties of 13-sulfanyltridecylcarbamodithioic acid?
13-sulfanyltridecylcarbamodithioic acid has a molecular weight of 307.59 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-sulfanyltridecylcarbamodithioic acid is sourced from PubChem (CID 87691149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).