cyclooctylcarbamodithioic acid

C9H17NS2 — CID 150069729

IUPACcyclooctylcarbamodithioic acid
SMILESS=C(S)NC1CCCCCCC1
InChIInChI=1S/C9H17NS2/c11-9(12)10-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H2,10,11,12)
InChIKeyDPABSFKWILJWMS-UHFFFAOYSA-N
MW203.38 g/mol
LogP2.90
Rot. Bonds1

About cyclooctylcarbamodithioic acid

cyclooctylcarbamodithioic acid (PubChem CID 150069729) has the molecular formula C9H17NS2 and a molecular weight of 203.38 g/mol. Its IUPAC name is cyclooctylcarbamodithioic acid.

Molecular Properties

Compound Namecyclooctylcarbamodithioic acid
PubChem CID150069729
Molecular FormulaC9H17NS2
Molecular Weight203.38 g/mol
Exact Mass203.08
IUPAC Namecyclooctylcarbamodithioic acid
SMILESS=C(S)NC1CCCCCCC1
InChIInChI=1S/C9H17NS2/c11-9(12)10-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H2,10,11,12)
InChIKeyDPABSFKWILJWMS-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cycloheptylthiourea
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N-cycloheptyl-2-(cyclopentylamino)-2-sulfanylideneacetamide
CID 2975425
cyclohexylcarbamic acid;hydrate
CID 172719994
N-cycloheptylcycloheptanecarboxamide
CID 129091005
N-cyclodecylcyclododecanecarboxamide
CID 135182352
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclohexyl-3-(cyclooctylideneamino)thiourea
CID 7933892
1-cyclobutyl-3-cyclohexylurea
CID 17217147
cyclobutylcarbamothioic S-acid
CID 115169770
N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide
CID 2797406
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523

Frequently Asked Questions

What is the IUPAC name of cyclooctylcarbamodithioic acid?
The IUPAC name of cyclooctylcarbamodithioic acid (CID 150069729) is cyclooctylcarbamodithioic acid.
What is the SMILES notation for cyclooctylcarbamodithioic acid?
The canonical SMILES for cyclooctylcarbamodithioic acid is S=C(S)NC1CCCCCCC1.
What is the InChIKey of cyclooctylcarbamodithioic acid?
The InChIKey is DPABSFKWILJWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS2/c11-9(12)10-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H2,10,11,12).
What are the key properties of cyclooctylcarbamodithioic acid?
cyclooctylcarbamodithioic acid has a molecular weight of 203.38 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctylcarbamodithioic acid is sourced from PubChem (CID 150069729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).