[(S)-4-isothiocyanatobutylsulfinyl]cyclopentane

C10H17NOS2 — CID 129373979

IUPAC[(S)-4-isothiocyanatobutylsulfinyl]cyclopentane
SMILESO=[S@@](CCCCN=C=S)C1CCCC1
InChIInChI=1S/C10H17NOS2/c12-14(10-5-1-2-6-10)8-4-3-7-11-9-13/h10H,1-8H2/t14-/m0/s1
InChIKeyRIGMAIJGOCDRQX-AWEZNQCLSA-N
MW231.39 g/mol
LogP2.56
Rot. Bonds6

About [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane

[(S)-4-isothiocyanatobutylsulfinyl]cyclopentane (PubChem CID 129373979) has the molecular formula C10H17NOS2 and a molecular weight of 231.39 g/mol. Its IUPAC name is [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane.

Molecular Properties

Compound Name[(S)-4-isothiocyanatobutylsulfinyl]cyclopentane
PubChem CID129373979
Molecular FormulaC10H17NOS2
Molecular Weight231.39 g/mol
Exact Mass231.08
IUPAC Name[(S)-4-isothiocyanatobutylsulfinyl]cyclopentane
SMILESO=[S@@](CCCCN=C=S)C1CCCC1
InChIInChI=1S/C10H17NOS2/c12-14(10-5-1-2-6-10)8-4-3-7-11-9-13/h10H,1-8H2/t14-/m0/s1
InChIKeyRIGMAIJGOCDRQX-AWEZNQCLSA-N
XLogP2.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Butylsulfinyl-4-isothiocyanatobutane
CID 71699226
1-Isothiocyanato-4-(2-methylpropylsulfinyl)butane
CID 71603940
1-Isothiocyanato-4-propylsulfinylbutane
CID 71699225
1-Isothiocyanato-4-propan-2-ylsulfinylbutane
CID 71699227
4-Isothiocyanatobutylsulfinylcyclopentane
CID 71699228
1-Isothiocyanato-5-propan-2-ylsulfinylpentane
CID 71699317
1-Isothiocyanato-6-propan-2-ylsulfinylhexane
CID 71699319
1-[(R)-butylsulfinyl]-4-isothiocyanatobutane
CID 118714899
4-Isothiocyanatobutylsulfinylcyclohexane
CID 74961275
1-Ethylsulfinyl-5-isothiocyanatopentane
CID 90009792
1-Isothiocyanato-4-(4-isothiocyanatobutylsulfinyl)butane
CID 174847447
1-Ethylsulfinyl-6-isothiocyanatohexane
CID 176207287

Frequently Asked Questions

What is the IUPAC name of [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane?
The IUPAC name of [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane (CID 129373979) is [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane.
What is the SMILES notation for [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane?
The canonical SMILES for [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane is O=[S@@](CCCCN=C=S)C1CCCC1.
What is the InChIKey of [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane?
The InChIKey is RIGMAIJGOCDRQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C10H17NOS2/c12-14(10-5-1-2-6-10)8-4-3-7-11-9-13/h10H,1-8H2/t14-/m0/s1.
What are the key properties of [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane?
[(S)-4-isothiocyanatobutylsulfinyl]cyclopentane has a molecular weight of 231.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-4-isothiocyanatobutylsulfinyl]cyclopentane is sourced from PubChem (CID 129373979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).