17-hydroxyheptadecylcarbamodithioic acid

C18H37NOS2 — CID 87691134

IUPAC17-hydroxyheptadecylcarbamodithioic acid
SMILESOCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C18H37NOS2/c20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-18(21)22/h20H,1-17H2,(H2,19,21,22)
InChIKeyGSTWOEPYKXEXKA-UHFFFAOYSA-N
MW347.63 g/mol
LogP5.63
Rot. Bonds17

About 17-hydroxyheptadecylcarbamodithioic acid

17-hydroxyheptadecylcarbamodithioic acid (PubChem CID 87691134) has the molecular formula C18H37NOS2 and a molecular weight of 347.63 g/mol. Its IUPAC name is 17-hydroxyheptadecylcarbamodithioic acid.

Molecular Properties

Compound Name17-hydroxyheptadecylcarbamodithioic acid
PubChem CID87691134
Molecular FormulaC18H37NOS2
Molecular Weight347.63 g/mol
Exact Mass347.23
IUPAC Name17-hydroxyheptadecylcarbamodithioic acid
SMILESOCCCCCCCCCCCCCCCCCNC(=S)S
InChIInChI=1S/C18H37NOS2/c20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-18(21)22/h20H,1-17H2,(H2,19,21,22)
InChIKeyGSTWOEPYKXEXKA-UHFFFAOYSA-N
XLogP5.63
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.63
LogP ≤ 55.63
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

34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
22-aminodocosylcarbamodithioic acid
CID 87691165
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
27-iodoheptacosylcarbamodithioic acid
CID 87691248
19-bromononadecylcarbamodithioic acid
CID 87691084
28-iodooctacosylcarbamodithioic acid
CID 87691231
23-chlorotricosylcarbamodithioic acid
CID 87690774
23-iodotricosylcarbamodithioic acid
CID 87691353

Frequently Asked Questions

What is the IUPAC name of 17-hydroxyheptadecylcarbamodithioic acid?
The IUPAC name of 17-hydroxyheptadecylcarbamodithioic acid (CID 87691134) is 17-hydroxyheptadecylcarbamodithioic acid.
What is the SMILES notation for 17-hydroxyheptadecylcarbamodithioic acid?
The canonical SMILES for 17-hydroxyheptadecylcarbamodithioic acid is OCCCCCCCCCCCCCCCCCNC(=S)S.
What is the InChIKey of 17-hydroxyheptadecylcarbamodithioic acid?
The InChIKey is GSTWOEPYKXEXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NOS2/c20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-18(21)22/h20H,1-17H2,(H2,19,21,22).
What are the key properties of 17-hydroxyheptadecylcarbamodithioic acid?
17-hydroxyheptadecylcarbamodithioic acid has a molecular weight of 347.63 g/mol, XLogP of 5.63, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxyheptadecylcarbamodithioic acid is sourced from PubChem (CID 87691134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).