4-isocyanatobutanethioic S-acid

C5H7NO2S — CID 152506612

IUPAC4-isocyanatobutanethioic S-acid
SMILESO=C=NCCCC(=O)S
InChIInChI=1S/C5H7NO2S/c7-4-6-3-1-2-5(8)9/h1-3H2,(H,8,9)
InChIKeyYEPJCQFTZKFMNH-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.56
Rot. Bonds4

About 4-isocyanatobutanethioic S-acid

4-isocyanatobutanethioic S-acid (PubChem CID 152506612) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 4-isocyanatobutanethioic S-acid.

Molecular Properties

Compound Name4-isocyanatobutanethioic S-acid
PubChem CID152506612
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name4-isocyanatobutanethioic S-acid
SMILESO=C=NCCCC(=O)S
InChIInChI=1S/C5H7NO2S/c7-4-6-3-1-2-5(8)9/h1-3H2,(H,8,9)
InChIKeyYEPJCQFTZKFMNH-UHFFFAOYSA-N
XLogP0.56
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,11-diisocyanatoundecan-6-one
CID 102249714
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
6-isocyanato-2-methylhex-1-en-3-one
CID 23105048
19-isocyanatononadecanoic acid
CID 87686800
1,5-diisocyanatopentan-3-one
CID 22149411
2,5-diisocyanatopent-1-ene
CID 54305182
1,6-diisocyanatohexane;propanedioic acid
CID 161161665
1-isocyanatodecane-3,6-dione
CID 88718950
N-hydroxy-39-isocyanatononatriacontanamide
CID 87682170
1,3-diisocyanatopropane;isocyanic acid
CID 174386092

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatobutanethioic S-acid?
The IUPAC name of 4-isocyanatobutanethioic S-acid (CID 152506612) is 4-isocyanatobutanethioic S-acid.
What is the SMILES notation for 4-isocyanatobutanethioic S-acid?
The canonical SMILES for 4-isocyanatobutanethioic S-acid is O=C=NCCCC(=O)S.
What is the InChIKey of 4-isocyanatobutanethioic S-acid?
The InChIKey is YEPJCQFTZKFMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c7-4-6-3-1-2-5(8)9/h1-3H2,(H,8,9).
What are the key properties of 4-isocyanatobutanethioic S-acid?
4-isocyanatobutanethioic S-acid has a molecular weight of 145.18 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobutanethioic S-acid is sourced from PubChem (CID 152506612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).