(3S)-3-(chloromethyl)thiane 1,1-dioxide

C6H11ClO2S — CID 124510199

IUPAC(3S)-3-(chloromethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC[C@H](CCl)C1
InChIInChI=1S/C6H11ClO2S/c7-4-6-2-1-3-10(8,9)5-6/h6H,1-5H2/t6-/m1/s1
InChIKeyQQJVSMPQCSJRTE-ZCFIWIBFSA-N
MW182.67 g/mol
LogP1.05
Rot. Bonds1

About (3S)-3-(chloromethyl)thiane 1,1-dioxide

(3S)-3-(chloromethyl)thiane 1,1-dioxide (PubChem CID 124510199) has the molecular formula C6H11ClO2S and a molecular weight of 182.67 g/mol. Its IUPAC name is (3S)-3-(chloromethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(chloromethyl)thiane 1,1-dioxide
PubChem CID124510199
Molecular FormulaC6H11ClO2S
Molecular Weight182.67 g/mol
Exact Mass182.02
IUPAC Name(3S)-3-(chloromethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC[C@H](CCl)C1
InChIInChI=1S/C6H11ClO2S/c7-4-6-2-1-3-10(8,9)5-6/h6H,1-5H2/t6-/m1/s1
InChIKeyQQJVSMPQCSJRTE-ZCFIWIBFSA-N
XLogP1.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.67
LogP ≤ 51.05
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

(1,1-dioxothian-3-yl)methanamine;hydrochloride
CID 84669194
4-(1,1-dioxothian-3-yl)but-2-yn-1-ol
CID 117265411
1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine
CID 115074208
3-(2-nitropropyl)thiane 1,1-dioxide
CID 105477643
N-[(1,1-dioxothian-3-yl)methyl]propanamide
CID 138722362
3-(1,3-oxazolidin-2-ylmethyl)thiane 1,1-dioxide
CID 117225725
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091065
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde
CID 115086290
3-[(1-methylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide
CID 117233469
1-cyclopentyl-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105090384

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(chloromethyl)thiane 1,1-dioxide?
The IUPAC name of (3S)-3-(chloromethyl)thiane 1,1-dioxide (CID 124510199) is (3S)-3-(chloromethyl)thiane 1,1-dioxide.
What is the SMILES notation for (3S)-3-(chloromethyl)thiane 1,1-dioxide?
The canonical SMILES for (3S)-3-(chloromethyl)thiane 1,1-dioxide is O=S1(=O)CCC[C@H](CCl)C1.
What is the InChIKey of (3S)-3-(chloromethyl)thiane 1,1-dioxide?
The InChIKey is QQJVSMPQCSJRTE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H11ClO2S/c7-4-6-2-1-3-10(8,9)5-6/h6H,1-5H2/t6-/m1/s1.
What are the key properties of (3S)-3-(chloromethyl)thiane 1,1-dioxide?
(3S)-3-(chloromethyl)thiane 1,1-dioxide has a molecular weight of 182.67 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloromethyl)thiane 1,1-dioxide is sourced from PubChem (CID 124510199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).