S-pentyl 4-nitrobenzenecarbothioate

C12H15NO3S — CID 102257734

IUPACS-pentyl 4-nitrobenzenecarbothioate
SMILESCCCCCSC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3
InChIKeyISRUPEMWBHXGFW-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.66
Rot. Bonds6

About S-pentyl 4-nitrobenzenecarbothioate

S-pentyl 4-nitrobenzenecarbothioate (PubChem CID 102257734) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is S-pentyl 4-nitrobenzenecarbothioate.

Molecular Properties

Compound NameS-pentyl 4-nitrobenzenecarbothioate
PubChem CID102257734
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameS-pentyl 4-nitrobenzenecarbothioate
SMILESCCCCCSC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3
InChIKeyISRUPEMWBHXGFW-UHFFFAOYSA-N
XLogP3.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.66
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-octyl 4-nitrobenzenecarbothioate
CID 12809680
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one
CID 166441545
S-decyl benzenecarbothioate
CID 11616108
N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
CID 76517590
N-[(Z)-[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
CID 57343003
methyl 4-octylsulfanylcarbonylbenzoate
CID 11185929
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate
CID 167061544
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168

Frequently Asked Questions

What is the IUPAC name of S-pentyl 4-nitrobenzenecarbothioate?
The IUPAC name of S-pentyl 4-nitrobenzenecarbothioate (CID 102257734) is S-pentyl 4-nitrobenzenecarbothioate.
What is the SMILES notation for S-pentyl 4-nitrobenzenecarbothioate?
The canonical SMILES for S-pentyl 4-nitrobenzenecarbothioate is CCCCCSC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-pentyl 4-nitrobenzenecarbothioate?
The InChIKey is ISRUPEMWBHXGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3.
What are the key properties of S-pentyl 4-nitrobenzenecarbothioate?
S-pentyl 4-nitrobenzenecarbothioate has a molecular weight of 253.32 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pentyl 4-nitrobenzenecarbothioate is sourced from PubChem (CID 102257734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).