3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide

C12H23ClO3S — CID 112592385

IUPAC3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)OCCC(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23ClO3S/c1-12(2,3)16-6-4-10(8-13)11-5-7-17(14,15)9-11/h10-11H,4-9H2,1-3H3
InChIKeyDCRALDBHZHJVIF-UHFFFAOYSA-N
MW282.83 g/mol
LogP2.48
Rot. Bonds5

About 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide (PubChem CID 112592385) has the molecular formula C12H23ClO3S and a molecular weight of 282.83 g/mol. Its IUPAC name is 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
PubChem CID112592385
Molecular FormulaC12H23ClO3S
Molecular Weight282.83 g/mol
Exact Mass282.11
IUPAC Name3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)OCCC(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23ClO3S/c1-12(2,3)16-6-4-10(8-13)11-5-7-17(14,15)9-11/h10-11H,4-9H2,1-3H3
InChIKeyDCRALDBHZHJVIF-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.83
LogP ≤ 52.48
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-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide
CID 116627920
3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide
CID 66036207
3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66033295
2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
CID 106459418
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
CID 114210553
3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66033517
N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine
CID 62531268
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide (CID 112592385) is 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide is CC(C)(C)OCCC(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is DCRALDBHZHJVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO3S/c1-12(2,3)16-6-4-10(8-13)11-5-7-17(14,15)9-11/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 282.83 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 112592385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).