1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol

C10H16N2O4S — CID 88767941

IUPAC1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol
SMILESCC(N=C=O)C(O)CSCC(O)C(C)N=C=O
InChIInChI=1S/C10H16N2O4S/c1-7(11-5-13)9(15)3-17-4-10(16)8(2)12-6-14/h7-10,15-16H,3-4H2,1-2H3
InChIKeyJUWNHIYNRKQWSC-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.11
Rot. Bonds8

About 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol

1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol (PubChem CID 88767941) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol
PubChem CID88767941
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol
SMILESCC(N=C=O)C(O)CSCC(O)C(C)N=C=O
InChIInChI=1S/C10H16N2O4S/c1-7(11-5-13)9(15)3-17-4-10(16)8(2)12-6-14/h7-10,15-16H,3-4H2,1-2H3
InChIKeyJUWNHIYNRKQWSC-UHFFFAOYSA-N
XLogP-0.11
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxy-4-isocyanatobutyl)sulfanyl-4-isocyanatobutan-2-ol
CID 54013550

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol?
The IUPAC name of 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol (CID 88767941) is 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol.
What is the SMILES notation for 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol?
The canonical SMILES for 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol is CC(N=C=O)C(O)CSCC(O)C(C)N=C=O.
What is the InChIKey of 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol?
The InChIKey is JUWNHIYNRKQWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-7(11-5-13)9(15)3-17-4-10(16)8(2)12-6-14/h7-10,15-16H,3-4H2,1-2H3.
What are the key properties of 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol?
1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol has a molecular weight of 260.31 g/mol, XLogP of -0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol is sourced from PubChem (CID 88767941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).