(6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide

C10H21NO2S — CID 124830139

IUPAC(6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC[C@H](C)N1CCS(=O)(=O)C[C@@H](C)C1
InChIInChI=1S/C10H21NO2S/c1-4-10(3)11-5-6-14(12,13)8-9(2)7-11/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyVOHPYRXRTUQANO-UWVGGRQHSA-N
MW219.35 g/mol
LogP1.15
Rot. Bonds2

About (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide

(6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 124830139) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID124830139
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name(6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC[C@H](C)N1CCS(=O)(=O)C[C@@H](C)C1
InChIInChI=1S/C10H21NO2S/c1-4-10(3)11-5-6-14(12,13)8-9(2)7-11/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyVOHPYRXRTUQANO-UWVGGRQHSA-N
XLogP1.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-ol
CID 104550741
4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 118435739
2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine
CID 155393369
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-amine
CID 102882868
3-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-amine
CID 60914870
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
CID 130503167
2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
CID 43581307
1-butan-2-yl-3-chloro-5-methylpiperidine
CID 130802847
1-butan-2-yl-4-chloro-3-methylpiperidine
CID 114682282
1-butan-2-yl-3-chloropyrrolidine
CID 79445434
3-bromo-1-butan-2-ylpyrrolidine
CID 80675941
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)propyl]butan-2-amine
CID 114083784

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide (CID 124830139) is (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide is CC[C@H](C)N1CCS(=O)(=O)C[C@@H](C)C1.
What is the InChIKey of (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is VOHPYRXRTUQANO-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-4-10(3)11-5-6-14(12,13)8-9(2)7-11/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide?
(6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 219.35 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 124830139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).