but-1-ynylsulfanyl(methyl)carbamic acid

C6H9NO2S — CID 88753913

IUPACbut-1-ynylsulfanyl(methyl)carbamic acid
SMILESCCC#CSN(C)C(=O)O
InChIInChI=1S/C6H9NO2S/c1-3-4-5-10-7(2)6(8)9/h3H2,1-2H3,(H,8,9)
InChIKeyQTVZOQGAXRIRLV-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.62
Rot. Bonds1

About but-1-ynylsulfanyl(methyl)carbamic acid

but-1-ynylsulfanyl(methyl)carbamic acid (PubChem CID 88753913) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is but-1-ynylsulfanyl(methyl)carbamic acid.

Molecular Properties

Compound Namebut-1-ynylsulfanyl(methyl)carbamic acid
PubChem CID88753913
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Namebut-1-ynylsulfanyl(methyl)carbamic acid
SMILESCCC#CSN(C)C(=O)O
InChIInChI=1S/C6H9NO2S/c1-3-4-5-10-7(2)6(8)9/h3H2,1-2H3,(H,8,9)
InChIKeyQTVZOQGAXRIRLV-UHFFFAOYSA-N
XLogP1.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ynylsulfanyl(methyl)carbamic acid?
The IUPAC name of but-1-ynylsulfanyl(methyl)carbamic acid (CID 88753913) is but-1-ynylsulfanyl(methyl)carbamic acid.
What is the SMILES notation for but-1-ynylsulfanyl(methyl)carbamic acid?
The canonical SMILES for but-1-ynylsulfanyl(methyl)carbamic acid is CCC#CSN(C)C(=O)O.
What is the InChIKey of but-1-ynylsulfanyl(methyl)carbamic acid?
The InChIKey is QTVZOQGAXRIRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-4-5-10-7(2)6(8)9/h3H2,1-2H3,(H,8,9).
What are the key properties of but-1-ynylsulfanyl(methyl)carbamic acid?
but-1-ynylsulfanyl(methyl)carbamic acid has a molecular weight of 159.21 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ynylsulfanyl(methyl)carbamic acid is sourced from PubChem (CID 88753913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).