3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide

C12H21ClO3S — CID 66033295

IUPAC3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)CC2CCOCC2)C1
InChIInChI=1S/C12H21ClO3S/c13-8-12(7-10-1-4-16-5-2-10)11-3-6-17(14,15)9-11/h10-12H,1-9H2
InChIKeyHPQRTLQDZLGWAW-UHFFFAOYSA-N
MW280.82 g/mol
LogP2.09
Rot. Bonds4

About 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 66033295) has the molecular formula C12H21ClO3S and a molecular weight of 280.82 g/mol. Its IUPAC name is 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID66033295
Molecular FormulaC12H21ClO3S
Molecular Weight280.82 g/mol
Exact Mass280.09
IUPAC Name3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)CC2CCOCC2)C1
InChIInChI=1S/C12H21ClO3S/c13-8-12(7-10-1-4-16-5-2-10)11-3-6-17(14,15)9-11/h10-12H,1-9H2
InChIKeyHPQRTLQDZLGWAW-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 52.09
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

1-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)ethanamine
CID 65019905
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-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66035081
3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide
CID 116627920
2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropan-1-ol
CID 117237676
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 115336614
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-(5-chlorothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 55083701
3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66033517
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-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide (CID 66033295) is 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CCl)CC2CCOCC2)C1.
What is the InChIKey of 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is HPQRTLQDZLGWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO3S/c13-8-12(7-10-1-4-16-5-2-10)11-3-6-17(14,15)9-11/h10-12H,1-9H2.
What are the key properties of 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 280.82 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66033295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).