sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate

C6H12NNaO3S2 — CID 173462636

IUPACsodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate
SMILESN#CCCCCCS(=O)(=O)OS.[H-].[Na+]
InChIInChI=1S/C6H11NO3S2.Na.H/c7-5-3-1-2-4-6-12(8,9)10-11;;/h11H,1-4,6H2;;/q;+1;-1
InChIKeyUULCYUNXEQOPHR-UHFFFAOYSA-N
MW233.29 g/mol
LogP-1.62
Rot. Bonds6

About sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate

sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate (PubChem CID 173462636) has the molecular formula C6H12NNaO3S2 and a molecular weight of 233.29 g/mol. Its IUPAC name is sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate
PubChem CID173462636
Molecular FormulaC6H12NNaO3S2
Molecular Weight233.29 g/mol
Exact Mass233.02
IUPAC Namesodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate
SMILESN#CCCCCCS(=O)(=O)OS.[H-].[Na+]
InChIInChI=1S/C6H11NO3S2.Na.H/c7-5-3-1-2-4-6-12(8,9)10-11;;/h11H,1-4,6H2;;/q;+1;-1
InChIKeyUULCYUNXEQOPHR-UHFFFAOYSA-N
XLogP-1.62
TPSA67.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

fluoro 4-cyanobutane-1-sulfonate
CID 174840313
phenyl 5-cyanopentane-1-sulfonate
CID 11459445
1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate
CID 140616680
propanenitrile;sulfanyl propane-1-sulfonate
CID 162242424
henicosanedinitrile
CID 87345062
4-cyano-N-(cyclopropylmethyl)butane-1-sulfonamide
CID 56541451
N-(10-cyanodecyl)decane-1-sulfonamide
CID 152541431
4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
N,N'-bis(9-cyanononyl)methanedisulfonamide
CID 161288415
N,N-bis(6-cyanohexyl)pentane-1-sulfonamide
CID 161351187
N,N-bis(9-cyanononyl)nonane-1-sulfonamide
CID 161312679
N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide
CID 172815352

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate?
The IUPAC name of sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate (CID 173462636) is sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate.
What is the SMILES notation for sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate?
The canonical SMILES for sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate is N#CCCCCCS(=O)(=O)OS.[H-].[Na+].
What is the InChIKey of sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate?
The InChIKey is UULCYUNXEQOPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S2.Na.H/c7-5-3-1-2-4-6-12(8,9)10-11;;/h11H,1-4,6H2;;/q;+1;-1.
What are the key properties of sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate?
sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate has a molecular weight of 233.29 g/mol, XLogP of -1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate is sourced from PubChem (CID 173462636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).