1-isocyanato-3-propan-2-ylsulfanylpropane

C7H13NOS — CID 21490448

IUPAC1-isocyanato-3-propan-2-ylsulfanylpropane
SMILESCC(C)SCCCN=C=O
InChIInChI=1S/C7H13NOS/c1-7(2)10-5-3-4-8-6-9/h7H,3-5H2,1-2H3
InChIKeyQUIXYTYJDHCJPE-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.85
Rot. Bonds5

About 1-isocyanato-3-propan-2-ylsulfanylpropane

1-isocyanato-3-propan-2-ylsulfanylpropane (PubChem CID 21490448) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 1-isocyanato-3-propan-2-ylsulfanylpropane.

Molecular Properties

Compound Name1-isocyanato-3-propan-2-ylsulfanylpropane
PubChem CID21490448
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name1-isocyanato-3-propan-2-ylsulfanylpropane
SMILESCC(C)SCCCN=C=O
InChIInChI=1S/C7H13NOS/c1-7(2)10-5-3-4-8-6-9/h7H,3-5H2,1-2H3
InChIKeyQUIXYTYJDHCJPE-UHFFFAOYSA-N
XLogP1.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-isocyanato-4-methylpentane
CID 12705326
1-isocyanatodotriacontane
CID 87857577
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1-isocyanato-23-methyltetracosane
CID 140840712
CID 16665748
CID 16665748
3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane
CID 87211201
1-isocyanatopentane;isocyanic acid
CID 88728305
1,3-diisocyanatopropane;isocyanic acid
CID 174386092
1-propan-2-ylsulfanyl-3-(3-propan-2-ylsulfanylpropylsulfanyl)propane
CID 15793667
1-chloro-7-isocyanatoheptane
CID 19019022

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-propan-2-ylsulfanylpropane?
The IUPAC name of 1-isocyanato-3-propan-2-ylsulfanylpropane (CID 21490448) is 1-isocyanato-3-propan-2-ylsulfanylpropane.
What is the SMILES notation for 1-isocyanato-3-propan-2-ylsulfanylpropane?
The canonical SMILES for 1-isocyanato-3-propan-2-ylsulfanylpropane is CC(C)SCCCN=C=O.
What is the InChIKey of 1-isocyanato-3-propan-2-ylsulfanylpropane?
The InChIKey is QUIXYTYJDHCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(2)10-5-3-4-8-6-9/h7H,3-5H2,1-2H3.
What are the key properties of 1-isocyanato-3-propan-2-ylsulfanylpropane?
1-isocyanato-3-propan-2-ylsulfanylpropane has a molecular weight of 159.25 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-propan-2-ylsulfanylpropane is sourced from PubChem (CID 21490448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).