(3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine

C8H17NO2S — CID 90364222

IUPAC(3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine
SMILESCC(C)[C@@H]1CS(=O)(=O)CC[C@H]1N
InChIInChI=1S/C8H17NO2S/c1-6(2)7-5-12(10,11)4-3-8(7)9/h6-8H,3-5,9H2,1-2H3/t7-,8+/m0/s1
InChIKeyDNADSIIERQQCQM-JGVFFNPUSA-N
MW191.30 g/mol
LogP0.40
Rot. Bonds1

About (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine

(3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine (PubChem CID 90364222) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine.

Molecular Properties

Compound Name(3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine
PubChem CID90364222
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name(3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine
SMILESCC(C)[C@@H]1CS(=O)(=O)CC[C@H]1N
InChIInChI=1S/C8H17NO2S/c1-6(2)7-5-12(10,11)4-3-8(7)9/h6-8H,3-5,9H2,1-2H3/t7-,8+/m0/s1
InChIKeyDNADSIIERQQCQM-JGVFFNPUSA-N
XLogP0.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine?
The IUPAC name of (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine (CID 90364222) is (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine.
What is the SMILES notation for (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine?
The canonical SMILES for (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine is CC(C)[C@@H]1CS(=O)(=O)CC[C@H]1N.
What is the InChIKey of (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine?
The InChIKey is DNADSIIERQQCQM-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-6(2)7-5-12(10,11)4-3-8(7)9/h6-8H,3-5,9H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine?
(3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine has a molecular weight of 191.30 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,1-dioxo-3-propan-2-ylthian-4-amine is sourced from PubChem (CID 90364222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).