3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide

C16H27BrO3S — CID 102902137

IUPAC3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C16H27BrO3S/c17-11-14(13-5-9-21(18,19)12-13)10-15-4-8-16(20-15)6-2-1-3-7-16/h13-15H,1-12H2
InChIKeyIOVORPGVLKTTNA-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.70
Rot. Bonds4

About 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 102902137) has the molecular formula C16H27BrO3S and a molecular weight of 379.36 g/mol. Its IUPAC name is 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID102902137
Molecular FormulaC16H27BrO3S
Molecular Weight379.36 g/mol
Exact Mass378.09
IUPAC Name3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C16H27BrO3S/c17-11-14(13-5-9-21(18,19)12-13)10-15-4-8-16(20-15)6-2-1-3-7-16/h13-15H,1-12H2
InChIKeyIOVORPGVLKTTNA-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-Bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66047765
3-[1-Bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
CID 66047770
3-[1-Bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66048423
3-[1-Bromo-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide
CID 66050165
3-[1-Bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
CID 79452931
3-[1-Bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453103
3-[1-Bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide
CID 79453272
3-[Bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide
CID 82838264
3-[Bromo-(5-methyloxolan-2-yl)methyl]thiolane 1,1-dioxide
CID 82838752
2-[(4-Bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane
CID 102899972
3-[1-Bromo-3-(1-oxaspiro[4.4]nonan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 102902138
3-[1-Bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 103142624

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide (CID 102902137) is 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)CC2CCC3(CCCCC3)O2)C1.
What is the InChIKey of 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is IOVORPGVLKTTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrO3S/c17-11-14(13-5-9-21(18,19)12-13)10-15-4-8-16(20-15)6-2-1-3-7-16/h13-15H,1-12H2.
What are the key properties of 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 379.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 102902137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).