N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C12H21N5O3S2 — CID 8021974

IUPACN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nnnn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S2/c1-4-9(2)17(10-5-6-22(19,20)8-10)11(18)7-21-12-13-14-15-16(12)3/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyFMBMBHHYEYKCRF-ZJUUUORDSA-N
MW347.47 g/mol
LogP0.12
Rot. Bonds6

About N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 8021974) has the molecular formula C12H21N5O3S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID8021974
Molecular FormulaC12H21N5O3S2
Molecular Weight347.47 g/mol
Exact Mass347.11
IUPAC NameN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nnnn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S2/c1-4-9(2)17(10-5-6-22(19,20)8-10)11(18)7-21-12-13-14-15-16(12)3/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyFMBMBHHYEYKCRF-ZJUUUORDSA-N
XLogP0.12
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 8021974) is N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is CC[C@@H](C)N(C(=O)CSc1nnnn1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is FMBMBHHYEYKCRF-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N5O3S2/c1-4-9(2)17(10-5-6-22(19,20)8-10)11(18)7-21-12-13-14-15-16(12)3/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 347.47 g/mol, XLogP of 0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 8021974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).