5-butylsulfonylpentan-1-ol

C9H20O3S — CID 42648215

IUPAC5-butylsulfonylpentan-1-ol
SMILESCCCCS(=O)(=O)CCCCCO
InChIInChI=1S/C9H20O3S/c1-2-3-8-13(11,12)9-6-4-5-7-10/h10H,2-9H2,1H3
InChIKeyANMSLNPZISWRRK-UHFFFAOYSA-N
MW208.32 g/mol
LogP1.36
Rot. Bonds8

About 5-butylsulfonylpentan-1-ol

5-butylsulfonylpentan-1-ol (PubChem CID 42648215) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 5-butylsulfonylpentan-1-ol.

Molecular Properties

Compound Name5-butylsulfonylpentan-1-ol
PubChem CID42648215
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name5-butylsulfonylpentan-1-ol
SMILESCCCCS(=O)(=O)CCCCCO
InChIInChI=1S/C9H20O3S/c1-2-3-8-13(11,12)9-6-4-5-7-10/h10H,2-9H2,1H3
InChIKeyANMSLNPZISWRRK-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ST4125193
CID 303516
4-(Octylsulfinyl)butan-1-ol
CID 5302359
3-(Butylsulfonyl)propanol
CID 3341631
4-Methanesulfonylbutan-1-ol
CID 23028605
5-Methanesulfonylpentan-1-ol
CID 23028699
(1,1-Dioxothiolan-2-yl)methanol
CID 84763218
1-(Octylsulfonyl)butan-4-ol
CID 5302358
1-(Octylsulfonyl)propan-3-ol
CID 5302360
(3-Hydroxy)-butylmethylsulfone
CID 54071789
5-(4,4,5,5,5-Pentafluoropentylsulfonyl)pentan-1-ol
CID 88081464
2-([2-(Butane-1-sulfonyl)ethyl]sulfanyl)ethanol
CID 45490127
2-(Hexylsulfonyl)ethanol
CID 5302362

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonylpentan-1-ol?
The IUPAC name of 5-butylsulfonylpentan-1-ol (CID 42648215) is 5-butylsulfonylpentan-1-ol.
What is the SMILES notation for 5-butylsulfonylpentan-1-ol?
The canonical SMILES for 5-butylsulfonylpentan-1-ol is CCCCS(=O)(=O)CCCCCO.
What is the InChIKey of 5-butylsulfonylpentan-1-ol?
The InChIKey is ANMSLNPZISWRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-2-3-8-13(11,12)9-6-4-5-7-10/h10H,2-9H2,1H3.
What are the key properties of 5-butylsulfonylpentan-1-ol?
5-butylsulfonylpentan-1-ol has a molecular weight of 208.32 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonylpentan-1-ol is sourced from PubChem (CID 42648215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).