(1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide

C14H23NO3S3 — CID 99844031

IUPAC(1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide
SMILESCCC1(CC)CN(S(=O)(=O)CCc2cccs2)CC[S@@]1=O
InChIInChI=1S/C14H23NO3S3/c1-3-14(4-2)12-15(8-10-20(14)16)21(17,18)11-7-13-6-5-9-19-13/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t20-/m0/s1
InChIKeyBNHYKMWJQFHSSP-FQEVSTJZSA-N
MW349.54 g/mol
LogP2.24
Rot. Bonds6

About (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide

(1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide (PubChem CID 99844031) has the molecular formula C14H23NO3S3 and a molecular weight of 349.54 g/mol. Its IUPAC name is (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name(1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide
PubChem CID99844031
Molecular FormulaC14H23NO3S3
Molecular Weight349.54 g/mol
Exact Mass349.08
IUPAC Name(1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide
SMILESCCC1(CC)CN(S(=O)(=O)CCc2cccs2)CC[S@@]1=O
InChIInChI=1S/C14H23NO3S3/c1-3-14(4-2)12-15(8-10-20(14)16)21(17,18)11-7-13-6-5-9-19-13/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t20-/m0/s1
InChIKeyBNHYKMWJQFHSSP-FQEVSTJZSA-N
XLogP2.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride
CID 120999403
(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
CID 122104892
(2R)-2-(5-methylfuran-2-yl)-4-(2-thiophen-2-ylethylsulfonyl)morpholine
CID 99843979
N-methyl-1-[1-(2-thiophen-2-ylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 120875472
4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine
CID 99844030
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-thiophen-2-ylethanesulfonamide
CID 120877176
N-[2-(4-ethylpiperazin-1-yl)sulfonylethyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 16881362
1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 61383814
N-(2-piperazin-1-ylethyl)-2-thiophen-2-ylethanesulfonamide
CID 120874591
N-(2-aminoethyl)-2-thiophen-2-ylethanesulfonamide;hydrochloride
CID 120874392
3-ethyl-3-methyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
CID 64870140
2-(2-thiophen-2-ylethylsulfonyl)propan-1-amine
CID 81187038

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide?
The IUPAC name of (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide (CID 99844031) is (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide?
The canonical SMILES for (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide is CCC1(CC)CN(S(=O)(=O)CCc2cccs2)CC[S@@]1=O.
What is the InChIKey of (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide?
The InChIKey is BNHYKMWJQFHSSP-FQEVSTJZSA-N. The full InChI is InChI=1S/C14H23NO3S3/c1-3-14(4-2)12-15(8-10-20(14)16)21(17,18)11-7-13-6-5-9-19-13/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t20-/m0/s1.
What are the key properties of (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide?
(1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide has a molecular weight of 349.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 99844031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).