(3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol

C12H21N3O4S2 — CID 118772062

IUPAC(3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)c1nnsc1CN(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C12H21N3O4S2/c1-8(2)12-11(20-14-13-12)5-15(3-4-16)9-6-21(18,19)7-10(9)17/h8-10,16-17H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyVHLZYLYDKBQURJ-NXEZZACHSA-N
MW335.45 g/mol
LogP-0.39
Rot. Bonds6

About (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 118772062) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID118772062
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name(3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)c1nnsc1CN(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C12H21N3O4S2/c1-8(2)12-11(20-14-13-12)5-15(3-4-16)9-6-21(18,19)7-10(9)17/h8-10,16-17H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyVHLZYLYDKBQURJ-NXEZZACHSA-N
XLogP-0.39
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol (CID 118772062) is (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol is CC(C)c1nnsc1CN(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is VHLZYLYDKBQURJ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-8(2)12-11(20-14-13-12)5-15(3-4-16)9-6-21(18,19)7-10(9)17/h8-10,16-17H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 335.45 g/mol, XLogP of -0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 118772062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).