thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate

C8H11NO2S2 — CID 174919096

IUPACthiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate
SMILESN[C@@H](CCS)C(=O)Oc1cccs1
InChIInChI=1S/C8H11NO2S2/c9-6(3-4-12)8(10)11-7-2-1-5-13-7/h1-2,5-6,12H,3-4,9H2/t6-/m0/s1
InChIKeyBQKXHWBSYFALPV-LURJTMIESA-N
MW217.31 g/mol
LogP1.30
Rot. Bonds4

About thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate

thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate (PubChem CID 174919096) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate.

Molecular Properties

Compound Namethiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate
PubChem CID174919096
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Namethiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate
SMILESN[C@@H](CCS)C(=O)Oc1cccs1
InChIInChI=1S/C8H11NO2S2/c9-6(3-4-12)8(10)11-7-2-1-5-13-7/h1-2,5-6,12H,3-4,9H2/t6-/m0/s1
InChIKeyBQKXHWBSYFALPV-LURJTMIESA-N
XLogP1.30
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

thiophen-2-yl 4-sulfanylbutanoate
CID 87508338
3-amino-3-thiophen-2-ylpropane-1-thiol
CID 116831185
dithiophen-2-yl 2-hydroxybutanedioate
CID 174458468
thiophen-2-yl acetate
CID 23617313
CID 160726441
CID 160726441
4-amino-4-thiophen-2-ylbutanamide
CID 60860619
methyl 2-amino-4-sulfanylbutaneperoxoate
CID 129143638
sodium;hydride;thiophen-2-yl (2S)-2-formamido-4-methylpentanoate
CID 175523967
thiophen-2-yl pent-4-enoate
CID 174368768
4-amino-4-thiophen-2-ylbutanoic acid
CID 21318673
(4R)-4-amino-4-thiophen-2-ylbutanoic acid
CID 28744265
thiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56997717

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate?
The IUPAC name of thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate (CID 174919096) is thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate.
What is the SMILES notation for thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate?
The canonical SMILES for thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate is N[C@@H](CCS)C(=O)Oc1cccs1.
What is the InChIKey of thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate?
The InChIKey is BQKXHWBSYFALPV-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO2S2/c9-6(3-4-12)8(10)11-7-2-1-5-13-7/h1-2,5-6,12H,3-4,9H2/t6-/m0/s1.
What are the key properties of thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate?
thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate has a molecular weight of 217.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate is sourced from PubChem (CID 174919096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).