S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate

C17H17NO3S — CID 54753420

IUPACS-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
SMILESCC(C)c1ccc(C(=O)SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO3S/c1-12(2)14-5-7-15(8-6-14)17(19)22-11-13-3-9-16(10-4-13)18(20)21/h3-10,12H,11H2,1-2H3
InChIKeyGLAPHSZTQCQXSP-UHFFFAOYSA-N
MW315.39 g/mol
LogP4.79
Rot. Bonds5

About S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate

S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate (PubChem CID 54753420) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate.

Molecular Properties

Compound NameS-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
PubChem CID54753420
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameS-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
SMILESCC(C)c1ccc(C(=O)SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO3S/c1-12(2)14-5-7-15(8-6-14)17(19)22-11-13-3-9-16(10-4-13)18(20)21/h3-10,12H,11H2,1-2H3
InChIKeyGLAPHSZTQCQXSP-UHFFFAOYSA-N
XLogP4.79
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
4-nitro-N-(4-propan-2-ylphenyl)benzohydrazide
CID 54315898
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate
CID 167061544
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183

Frequently Asked Questions

What is the IUPAC name of S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate?
The IUPAC name of S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate (CID 54753420) is S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate.
What is the SMILES notation for S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate?
The canonical SMILES for S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate is CC(C)c1ccc(C(=O)SCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate?
The InChIKey is GLAPHSZTQCQXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12(2)14-5-7-15(8-6-14)17(19)22-11-13-3-9-16(10-4-13)18(20)21/h3-10,12H,11H2,1-2H3.
What are the key properties of S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate?
S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate has a molecular weight of 315.39 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate is sourced from PubChem (CID 54753420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).