3-bromo-4-pentoxythiolane 1,1-dioxide

C9H17BrO3S — CID 114773688

IUPAC3-bromo-4-pentoxythiolane 1,1-dioxide
SMILESCCCCCOC1CS(=O)(=O)CC1Br
InChIInChI=1S/C9H17BrO3S/c1-2-3-4-5-13-9-7-14(11,12)6-8(9)10/h8-9H,2-7H2,1H3
InChIKeyAXYSFORFVAFFLZ-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.75
Rot. Bonds5

About 3-bromo-4-pentoxythiolane 1,1-dioxide

3-bromo-4-pentoxythiolane 1,1-dioxide (PubChem CID 114773688) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-bromo-4-pentoxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-pentoxythiolane 1,1-dioxide
PubChem CID114773688
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name3-bromo-4-pentoxythiolane 1,1-dioxide
SMILESCCCCCOC1CS(=O)(=O)CC1Br
InChIInChI=1S/C9H17BrO3S/c1-2-3-4-5-13-9-7-14(11,12)6-8(9)10/h8-9H,2-7H2,1H3
InChIKeyAXYSFORFVAFFLZ-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hexadecoxythiolane 1,1-dioxide
CID 98117286
2-bromo-3-pentoxythietane
CID 134299927
3-bromo-4-butoxyoxolane
CID 114772096
1-chloro-3-pentoxy-2-propoxycyclobutane
CID 107942901
2-bromo-1,1-dimethyl-4-pentoxycyclobutane
CID 66346400
2-methoxy-3-pentoxycyclobutan-1-amine
CID 104674665
1-chloro-3-octoxy-2-propoxycyclobutane
CID 107942863
heptoxycyclopropane
CID 54099544
5,8,14,17,23,26,32,35-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 57018214
2-ethoxy-3-pentoxycyclobutan-1-one
CID 104675164
2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane
CID 66343460
1-iodo-2-pentoxycyclopentane
CID 114773690

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-pentoxythiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-pentoxythiolane 1,1-dioxide (CID 114773688) is 3-bromo-4-pentoxythiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-pentoxythiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-pentoxythiolane 1,1-dioxide is CCCCCOC1CS(=O)(=O)CC1Br.
What is the InChIKey of 3-bromo-4-pentoxythiolane 1,1-dioxide?
The InChIKey is AXYSFORFVAFFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-2-3-4-5-13-9-7-14(11,12)6-8(9)10/h8-9H,2-7H2,1H3.
What are the key properties of 3-bromo-4-pentoxythiolane 1,1-dioxide?
3-bromo-4-pentoxythiolane 1,1-dioxide has a molecular weight of 285.20 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-pentoxythiolane 1,1-dioxide is sourced from PubChem (CID 114773688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).