1-isothiocyanato-4-propan-2-yloxybutane

C8H15NOS — CID 106003844

IUPAC1-isothiocyanato-4-propan-2-yloxybutane
SMILESCC(C)OCCCCN=C=S
InChIInChI=1S/C8H15NOS/c1-8(2)10-6-4-3-5-9-7-11/h8H,3-6H2,1-2H3
InChIKeyHZXQKSXVHYBRQL-UHFFFAOYSA-N
MW173.28 g/mol
LogP2.29
Rot. Bonds6

About 1-isothiocyanato-4-propan-2-yloxybutane

1-isothiocyanato-4-propan-2-yloxybutane (PubChem CID 106003844) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-isothiocyanato-4-propan-2-yloxybutane.

Molecular Properties

Compound Name1-isothiocyanato-4-propan-2-yloxybutane
PubChem CID106003844
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-isothiocyanato-4-propan-2-yloxybutane
SMILESCC(C)OCCCCN=C=S
InChIInChI=1S/C8H15NOS/c1-8(2)10-6-4-3-5-9-7-11/h8H,3-6H2,1-2H3
InChIKeyHZXQKSXVHYBRQL-UHFFFAOYSA-N
XLogP2.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 52.29
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,6-di(propan-2-yloxy)hexane
CID 10899702
7-propan-2-yloxyhept-2-yn-4-one
CID 158792664
1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane
CID 157339053
1-isothiocyanatotetracosane
CID 175827875
4-propan-2-yloxybutane-1,1-diol
CID 87074397
1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029189
methane;1-propan-2-yloxybutane
CID 158518476
1-propan-2-yloxybutane;zirconium
CID 174617524
4-isothiocyanatobutan-2-ol
CID 130124679
sodium;hydride;1-isothiocyanatododecane
CID 173360383
4-(4-propan-2-yloxybutoxy)butan-1-ol
CID 19930592
1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-propan-2-yloxybutane?
The IUPAC name of 1-isothiocyanato-4-propan-2-yloxybutane (CID 106003844) is 1-isothiocyanato-4-propan-2-yloxybutane.
What is the SMILES notation for 1-isothiocyanato-4-propan-2-yloxybutane?
The canonical SMILES for 1-isothiocyanato-4-propan-2-yloxybutane is CC(C)OCCCCN=C=S.
What is the InChIKey of 1-isothiocyanato-4-propan-2-yloxybutane?
The InChIKey is HZXQKSXVHYBRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-8(2)10-6-4-3-5-9-7-11/h8H,3-6H2,1-2H3.
What are the key properties of 1-isothiocyanato-4-propan-2-yloxybutane?
1-isothiocyanato-4-propan-2-yloxybutane has a molecular weight of 173.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-propan-2-yloxybutane is sourced from PubChem (CID 106003844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).