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

C9H14ClF3O2S2 — CID 116627920

IUPAC3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)CCSC(F)(F)F)C1
InChIInChI=1S/C9H14ClF3O2S2/c10-5-7(1-3-16-9(11,12)13)8-2-4-17(14,15)6-8/h7-8H,1-6H2
InChIKeyJHCIIUQYBPQPSI-UHFFFAOYSA-N
MW310.79 g/mol
LogP2.92
Rot. Bonds5

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

3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide (PubChem CID 116627920) has the molecular formula C9H14ClF3O2S2 and a molecular weight of 310.79 g/mol. Its IUPAC name is 3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide
PubChem CID116627920
Molecular FormulaC9H14ClF3O2S2
Molecular Weight310.79 g/mol
Exact Mass310.01
IUPAC Name3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)CCSC(F)(F)F)C1
InChIInChI=1S/C9H14ClF3O2S2/c10-5-7(1-3-16-9(11,12)13)8-2-4-17(14,15)6-8/h7-8H,1-6H2
InChIKeyJHCIIUQYBPQPSI-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 52.92
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-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592385
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
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-1-amine
CID 115517578
[1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluorobutyl]hydrazine
CID 105258756
1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
CID 131521427
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
3-[1-chloro-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033743
3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66033517
2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
CID 114210553
N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
CID 62530860
3-[1-chloro-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66035081

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide (CID 116627920) is 3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CCl)CCSC(F)(F)F)C1.
What is the InChIKey of 3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is JHCIIUQYBPQPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF3O2S2/c10-5-7(1-3-16-9(11,12)13)8-2-4-17(14,15)6-8/h7-8H,1-6H2.
What are the key properties of 3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 310.79 g/mol, XLogP of 2.92, 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-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 116627920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).