(3S)-3-(azepan-1-yl)thiolane 1,1-dioxide

C10H19NO2S — CID 7116131

IUPAC(3S)-3-(azepan-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C10H19NO2S/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11/h10H,1-9H2/t10-/m0/s1
InChIKeyQEYOUGUMHAVMSV-JTQLQIEISA-N
MW217.33 g/mol
LogP1.05
Rot. Bonds1

About (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide

(3S)-3-(azepan-1-yl)thiolane 1,1-dioxide (PubChem CID 7116131) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(azepan-1-yl)thiolane 1,1-dioxide
PubChem CID7116131
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name(3S)-3-(azepan-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C10H19NO2S/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11/h10H,1-9H2/t10-/m0/s1
InChIKeyQEYOUGUMHAVMSV-JTQLQIEISA-N
XLogP1.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1,1-Dioxidotetrahydrothiophen-3-yl)sulfonyl]azepane
CID 649549
1-(1,1-Dioxidotetrahydro-3-thienyl)piperidine
CID 410105
2-Ethyl-1-(3-methylsulfonylpropyl)azepane
CID 72005149
1-(1,1-Dioxidotetrahydro-3-thienyl)azepane
CID 4122396
(2R,4S)-2-methyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine
CID 67992920
4-Propan-2-yl-1,4-thiazepane 1,1-dioxide
CID 68071505
2,3,4-Triethyl-1,4-thiazepane 1-oxide
CID 70861603
2-Methyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine
CID 71221185
2-Ethyl-1-(2-methylsulfonylethyl)pyrrolidine
CID 117904718
7-Methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
CID 130652128
Ethane;1-methyl-2-(methylsulfonylmethyl)pyrrolidine
CID 144581658
8-Propan-2-yl-3lambda6-thia-8-azabicyclo[3.2.1]octane 3,3-dioxide
CID 146188761

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide (CID 7116131) is (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide is O=S1(=O)CC[C@H](N2CCCCCC2)C1.
What is the InChIKey of (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide?
The InChIKey is QEYOUGUMHAVMSV-JTQLQIEISA-N. The full InChI is InChI=1S/C10H19NO2S/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11/h10H,1-9H2/t10-/m0/s1.
What are the key properties of (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide?
(3S)-3-(azepan-1-yl)thiolane 1,1-dioxide has a molecular weight of 217.33 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azepan-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 7116131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).