octa-1,3-dienylcarbamothioic S-acid

C9H15NOS — CID 173191991

IUPACocta-1,3-dienylcarbamothioic S-acid
SMILESCCCCC=CC=CNC(=O)S
InChIInChI=1S/C9H15NOS/c1-2-3-4-5-6-7-8-10-9(11)12/h5-8H,2-4H2,1H3,(H2,10,11,12)
InChIKeyLGAZQGATUOMNDS-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.89
Rot. Bonds5

About octa-1,3-dienylcarbamothioic S-acid

octa-1,3-dienylcarbamothioic S-acid (PubChem CID 173191991) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is octa-1,3-dienylcarbamothioic S-acid.

Molecular Properties

Compound Nameocta-1,3-dienylcarbamothioic S-acid
PubChem CID173191991
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Nameocta-1,3-dienylcarbamothioic S-acid
SMILESCCCCC=CC=CNC(=O)S
InChIInChI=1S/C9H15NOS/c1-2-3-4-5-6-7-8-10-9(11)12/h5-8H,2-4H2,1H3,(H2,10,11,12)
InChIKeyLGAZQGATUOMNDS-UHFFFAOYSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pent-1-enylcarbamothioic S-acid
CID 173191733
2-methyl-N-tetracosa-1,3-dienylprop-2-enamide
CID 163255501
N-docosa-1,3,5,7-tetraenyl-2-methylprop-2-enamide
CID 163255517
tert-butyl N-[(1E,3E)-deca-1,3-dienyl]carbamate
CID 132585355
octadeca-2,11,13-trienoic acid
CID 173322272
deca-3,5-dienoic acid
CID 54113782
(9Z,11E)-octadeca-9,11-dienethioic S-acid
CID 176896709
dodeca-3,5,7-trienoic acid
CID 151654337
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
(3E,5E)-deca-3,5-dien-1-ol
CID 118460601
(1E)-octa-1,3-dien-1-ol
CID 154003406
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172

Frequently Asked Questions

What is the IUPAC name of octa-1,3-dienylcarbamothioic S-acid?
The IUPAC name of octa-1,3-dienylcarbamothioic S-acid (CID 173191991) is octa-1,3-dienylcarbamothioic S-acid.
What is the SMILES notation for octa-1,3-dienylcarbamothioic S-acid?
The canonical SMILES for octa-1,3-dienylcarbamothioic S-acid is CCCCC=CC=CNC(=O)S.
What is the InChIKey of octa-1,3-dienylcarbamothioic S-acid?
The InChIKey is LGAZQGATUOMNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-2-3-4-5-6-7-8-10-9(11)12/h5-8H,2-4H2,1H3,(H2,10,11,12).
What are the key properties of octa-1,3-dienylcarbamothioic S-acid?
octa-1,3-dienylcarbamothioic S-acid has a molecular weight of 185.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,3-dienylcarbamothioic S-acid is sourced from PubChem (CID 173191991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).