S-octyl 4-nitrobenzenecarbothioate

C15H21NO3S — CID 12809680

IUPACS-octyl 4-nitrobenzenecarbothioate
SMILESCCCCCCCCSC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21NO3S/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3
InChIKeyDFSIAYUMAMACKY-UHFFFAOYSA-N
MW295.40 g/mol
LogP4.83
Rot. Bonds9

About S-octyl 4-nitrobenzenecarbothioate

S-octyl 4-nitrobenzenecarbothioate (PubChem CID 12809680) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is S-octyl 4-nitrobenzenecarbothioate.

Molecular Properties

Compound NameS-octyl 4-nitrobenzenecarbothioate
PubChem CID12809680
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameS-octyl 4-nitrobenzenecarbothioate
SMILESCCCCCCCCSC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21NO3S/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3
InChIKeyDFSIAYUMAMACKY-UHFFFAOYSA-N
XLogP4.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
S-decyl benzenecarbothioate
CID 11616108
2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one
CID 166441545
N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
CID 76517590
N-[(Z)-[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
CID 57343003
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
2,2-diamino-1-(4-nitrophenyl)nonan-1-one
CID 142402457
4-nitro-N-octadecanoylbenzamide
CID 102032095

Frequently Asked Questions

What is the IUPAC name of S-octyl 4-nitrobenzenecarbothioate?
The IUPAC name of S-octyl 4-nitrobenzenecarbothioate (CID 12809680) is S-octyl 4-nitrobenzenecarbothioate.
What is the SMILES notation for S-octyl 4-nitrobenzenecarbothioate?
The canonical SMILES for S-octyl 4-nitrobenzenecarbothioate is CCCCCCCCSC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-octyl 4-nitrobenzenecarbothioate?
The InChIKey is DFSIAYUMAMACKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3.
What are the key properties of S-octyl 4-nitrobenzenecarbothioate?
S-octyl 4-nitrobenzenecarbothioate has a molecular weight of 295.40 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-octyl 4-nitrobenzenecarbothioate is sourced from PubChem (CID 12809680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).