butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate

C11H15NO3S — CID 71612272

IUPACbutyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate
SMILESC#CCNC(=O)[C@@H]1S[C@H]1C(=O)OCCCC
InChIInChI=1S/C11H15NO3S/c1-3-5-7-15-11(14)9-8(16-9)10(13)12-6-4-2/h2,8-9H,3,5-7H2,1H3,(H,12,13)/t8-,9-/m1/s1
InChIKeyBNUOLBQEAIINCJ-RKDXNWHRSA-N
MW241.31 g/mol
LogP0.56
Rot. Bonds6

About butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate

butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate (PubChem CID 71612272) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate
PubChem CID71612272
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namebutyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate
SMILESC#CCNC(=O)[C@@H]1S[C@H]1C(=O)OCCCC
InChIInChI=1S/C11H15NO3S/c1-3-5-7-15-11(14)9-8(16-9)10(13)12-6-4-2/h2,8-9H,3,5-7H2,1H3,(H,12,13)/t8-,9-/m1/s1
InChIKeyBNUOLBQEAIINCJ-RKDXNWHRSA-N
XLogP0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate?
The IUPAC name of butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate (CID 71612272) is butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate.
What is the SMILES notation for butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate?
The canonical SMILES for butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate is C#CCNC(=O)[C@@H]1S[C@H]1C(=O)OCCCC.
What is the InChIKey of butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate?
The InChIKey is BNUOLBQEAIINCJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-3-5-7-15-11(14)9-8(16-9)10(13)12-6-4-2/h2,8-9H,3,5-7H2,1H3,(H,12,13)/t8-,9-/m1/s1.
What are the key properties of butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate?
butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate has a molecular weight of 241.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3S)-3-(prop-2-ynylcarbamoyl)thiirane-2-carboxylate is sourced from PubChem (CID 71612272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).