(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine

C13H21NO4S3 — CID 124647866

IUPAC(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCC(C)CCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H21NO4S3/c1-10(2)5-6-14-11-8-20(15,16)9-12(11)21(17,18)13-4-3-7-19-13/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyMQTVWAZNHTVONC-VXGBXAGGSA-N
MW351.52 g/mol
LogP1.32
Rot. Bonds6

About (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine

(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine (PubChem CID 124647866) has the molecular formula C13H21NO4S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
PubChem CID124647866
Molecular FormulaC13H21NO4S3
Molecular Weight351.52 g/mol
Exact Mass351.06
IUPAC Name(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCC(C)CCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H21NO4S3/c1-10(2)5-6-14-11-8-20(15,16)9-12(11)21(17,18)13-4-3-7-19-13/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyMQTVWAZNHTVONC-VXGBXAGGSA-N
XLogP1.32
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647869
4-[2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]ethyl]benzenesulfonamide
CID 20897699
(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 20897700
ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate
CID 21005919
(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 124655760
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 20898017
(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine
CID 39775214
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 21006695
(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 125345847
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
N-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 21005964
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The IUPAC name of (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine (CID 124647866) is (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine.
What is the SMILES notation for (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The canonical SMILES for (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine is CC(C)CCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1cccs1.
What is the InChIKey of (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The InChIKey is MQTVWAZNHTVONC-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H21NO4S3/c1-10(2)5-6-14-11-8-20(15,16)9-12(11)21(17,18)13-4-3-7-19-13/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine has a molecular weight of 351.52 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine is sourced from PubChem (CID 124647866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).