4-(2-chloroethyl)thiane 1,1-dioxide

C7H13ClO2S — CID 165442891

IUPAC4-(2-chloroethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(CCCl)CC1
InChIInChI=1S/C7H13ClO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h7H,1-6H2
InChIKeyXMBNRIZSIMMERE-UHFFFAOYSA-N
MW196.70 g/mol
LogP1.44
Rot. Bonds2

About 4-(2-chloroethyl)thiane 1,1-dioxide

4-(2-chloroethyl)thiane 1,1-dioxide (PubChem CID 165442891) has the molecular formula C7H13ClO2S and a molecular weight of 196.70 g/mol. Its IUPAC name is 4-(2-chloroethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-chloroethyl)thiane 1,1-dioxide
PubChem CID165442891
Molecular FormulaC7H13ClO2S
Molecular Weight196.70 g/mol
Exact Mass196.03
IUPAC Name4-(2-chloroethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(CCCl)CC1
InChIInChI=1S/C7H13ClO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h7H,1-6H2
InChIKeyXMBNRIZSIMMERE-UHFFFAOYSA-N
XLogP1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride
CID 56828087
4-(3-methylbutyl)thiane 1,1-dioxide
CID 155094619
N-[2-(1,1-dioxothian-4-yl)ethyl]-N-methylhydroxylamine
CID 105460988
O-[1-(1,1-dioxothian-4-yl)-2-methylpropan-2-yl]hydroxylamine
CID 117104683
1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-amine
CID 115074188
1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-ol
CID 115073699
4-(2-chloroethyl)-1-methylpiperidine
CID 22568277
4-[2-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176604731
4-(2-chloroethyl)thiane
CID 83136771
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide
CID 163828197
N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 163494699
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(2-chloroethyl)thiane 1,1-dioxide (CID 165442891) is 4-(2-chloroethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(2-chloroethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(2-chloroethyl)thiane 1,1-dioxide is O=S1(=O)CCC(CCCl)CC1.
What is the InChIKey of 4-(2-chloroethyl)thiane 1,1-dioxide?
The InChIKey is XMBNRIZSIMMERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h7H,1-6H2.
What are the key properties of 4-(2-chloroethyl)thiane 1,1-dioxide?
4-(2-chloroethyl)thiane 1,1-dioxide has a molecular weight of 196.70 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)thiane 1,1-dioxide is sourced from PubChem (CID 165442891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).