(3S)-1,1-dioxo-N-propan-2-ylthian-3-amine

C8H17NO2S — CID 176810862

IUPAC(3S)-1,1-dioxo-N-propan-2-ylthian-3-amine
SMILESCC(C)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-7(2)9-8-4-3-5-12(10,11)6-8/h7-9H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyWYEWERDIORCRKP-QMMMGPOBSA-N
MW191.30 g/mol
LogP0.56
Rot. Bonds2

About (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine

(3S)-1,1-dioxo-N-propan-2-ylthian-3-amine (PubChem CID 176810862) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-propan-2-ylthian-3-amine
PubChem CID176810862
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name(3S)-1,1-dioxo-N-propan-2-ylthian-3-amine
SMILESCC(C)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-7(2)9-8-4-3-5-12(10,11)6-8/h7-9H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyWYEWERDIORCRKP-QMMMGPOBSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-cyclohexyltetrahydrothiophen-3-amine 1,1-dioxide
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[1-(Ethanesulfonyl)propan-2-yl](ethyl)amine
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3-Methanesulfonylpiperidine
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4-(methylamino)tetrahydro-2H-thiopyran-1,1-dioxide hydrochloride
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4-(Propane-1-sulfonyl)piperidine hydrochloride
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4-(Ethanesulfonyl)piperidine hydrochloride
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4-(Propane-2-sulfonyl)piperidine hydrochloride
CID 71757881
2-(2-Methanesulfonylethyl)piperidine hydrochloride
CID 72716379
4-(Methanesulfonyl)piperidine
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2-(2-(Methylsulfonyl)ethyl)piperidine
CID 53485993

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine?
The IUPAC name of (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine (CID 176810862) is (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine.
What is the SMILES notation for (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine?
The canonical SMILES for (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine is CC(C)N[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine?
The InChIKey is WYEWERDIORCRKP-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7(2)9-8-4-3-5-12(10,11)6-8/h7-9H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine?
(3S)-1,1-dioxo-N-propan-2-ylthian-3-amine has a molecular weight of 191.30 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-propan-2-ylthian-3-amine is sourced from PubChem (CID 176810862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).