3-thiocyanatopropyl 4-nitrobenzenesulfonate

C10H10N2O5S2 — CID 102233867

IUPAC3-thiocyanatopropyl 4-nitrobenzenesulfonate
SMILESN#CSCCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O5S2/c11-8-18-7-1-6-17-19(15,16)10-4-2-9(3-5-10)12(13)14/h2-5H,1,6-7H2
InChIKeyJARQWOGRQSHZJY-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.90
Rot. Bonds7

About 3-thiocyanatopropyl 4-nitrobenzenesulfonate

3-thiocyanatopropyl 4-nitrobenzenesulfonate (PubChem CID 102233867) has the molecular formula C10H10N2O5S2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-thiocyanatopropyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name3-thiocyanatopropyl 4-nitrobenzenesulfonate
PubChem CID102233867
Molecular FormulaC10H10N2O5S2
Molecular Weight302.33 g/mol
Exact Mass302.00
IUPAC Name3-thiocyanatopropyl 4-nitrobenzenesulfonate
SMILESN#CSCCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O5S2/c11-8-18-7-1-6-17-19(15,16)10-4-2-9(3-5-10)12(13)14/h2-5H,1,6-7H2
InChIKeyJARQWOGRQSHZJY-UHFFFAOYSA-N
XLogP1.90
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
CID 59356725
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853
3-(4-nitrophenyl)butyl thiocyanate
CID 112717782
2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
CID 123624945
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350

Frequently Asked Questions

What is the IUPAC name of 3-thiocyanatopropyl 4-nitrobenzenesulfonate?
The IUPAC name of 3-thiocyanatopropyl 4-nitrobenzenesulfonate (CID 102233867) is 3-thiocyanatopropyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 3-thiocyanatopropyl 4-nitrobenzenesulfonate?
The canonical SMILES for 3-thiocyanatopropyl 4-nitrobenzenesulfonate is N#CSCCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-thiocyanatopropyl 4-nitrobenzenesulfonate?
The InChIKey is JARQWOGRQSHZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S2/c11-8-18-7-1-6-17-19(15,16)10-4-2-9(3-5-10)12(13)14/h2-5H,1,6-7H2.
What are the key properties of 3-thiocyanatopropyl 4-nitrobenzenesulfonate?
3-thiocyanatopropyl 4-nitrobenzenesulfonate has a molecular weight of 302.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiocyanatopropyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 102233867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).