S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol

C16H26ClNO3S — CID 144861583

IUPACS-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol
SMILESNSOCCCCCc1ccccc1Cl.OC1(O)CCCC1
InChIInChI=1S/C11H16ClNOS.C5H10O2/c12-11-8-4-3-7-10(11)6-2-1-5-9-14-15-13;6-5(7)3-1-2-4-5/h3-4,7-8H,1-2,5-6,9,13H2;6-7H,1-4H2
InChIKeyWSQFVNFLPWRXGO-UHFFFAOYSA-N
MW347.91 g/mol
LogP3.83
Rot. Bonds7

About S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol

S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol (PubChem CID 144861583) has the molecular formula C16H26ClNO3S and a molecular weight of 347.91 g/mol. Its IUPAC name is S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol.

Molecular Properties

Compound NameS-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol
PubChem CID144861583
Molecular FormulaC16H26ClNO3S
Molecular Weight347.91 g/mol
Exact Mass347.13
IUPAC NameS-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol
SMILESNSOCCCCCc1ccccc1Cl.OC1(O)CCCC1
InChIInChI=1S/C11H16ClNOS.C5H10O2/c12-11-8-4-3-7-10(11)6-2-1-5-9-14-15-13;6-5(7)3-1-2-4-5/h3-4,7-8H,1-2,5-6,9,13H2;6-7H,1-4H2
InChIKeyWSQFVNFLPWRXGO-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.91
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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7-(2-chlorophenyl)-1-pyrrolidin-1-ylheptan-1-one
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1-chloro-2-(3-phenoxypropyl)benzene
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1-chloro-2-[2-[2-[2-[2-(2-chlorophenyl)ethoxy]ethoxy]ethoxy]ethyl]benzene
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azane;1-butyl-2-chlorobenzene
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Frequently Asked Questions

What is the IUPAC name of S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol?
The IUPAC name of S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol (CID 144861583) is S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol.
What is the SMILES notation for S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol?
The canonical SMILES for S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol is NSOCCCCCc1ccccc1Cl.OC1(O)CCCC1.
What is the InChIKey of S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol?
The InChIKey is WSQFVNFLPWRXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS.C5H10O2/c12-11-8-4-3-7-10(11)6-2-1-5-9-14-15-13;6-5(7)3-1-2-4-5/h3-4,7-8H,1-2,5-6,9,13H2;6-7H,1-4H2.
What are the key properties of S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol?
S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol has a molecular weight of 347.91 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(2-chlorophenyl)pentoxy]thiohydroxylamine;cyclopentane-1,1-diol is sourced from PubChem (CID 144861583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).