(3-butoxy-2-hydroxypropyl) thiocyanate

C8H15NO2S — CID 15457589

IUPAC(3-butoxy-2-hydroxypropyl) thiocyanate
SMILESCCCCOCC(O)CSC#N
InChIInChI=1S/C8H15NO2S/c1-2-3-4-11-5-8(10)6-12-7-9/h8,10H,2-6H2,1H3
InChIKeyVSMWWTMXQZVPGI-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.38
Rot. Bonds7

About (3-butoxy-2-hydroxypropyl) thiocyanate

(3-butoxy-2-hydroxypropyl) thiocyanate (PubChem CID 15457589) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (3-butoxy-2-hydroxypropyl) thiocyanate.

Molecular Properties

Compound Name(3-butoxy-2-hydroxypropyl) thiocyanate
PubChem CID15457589
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(3-butoxy-2-hydroxypropyl) thiocyanate
SMILESCCCCOCC(O)CSC#N
InChIInChI=1S/C8H15NO2S/c1-2-3-4-11-5-8(10)6-12-7-9/h8,10H,2-6H2,1H3
InChIKeyVSMWWTMXQZVPGI-UHFFFAOYSA-N
XLogP1.38
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3-butoxy-2-hydroxypropyl) thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-(2-aminopropylsulfanyl)-3-butoxypropan-2-ol
CID 107263348
4-decoxy-3-hydroxybutanenitrile
CID 71328486
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
1-butoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 107264118
(2R)-1-amino-3-butoxypropan-2-ol
CID 34176667
(2S)-1-butoxy-3-chloropropan-2-ol
CID 36688277
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-2-hydroxypropyl) thiocyanate?
The IUPAC name of (3-butoxy-2-hydroxypropyl) thiocyanate (CID 15457589) is (3-butoxy-2-hydroxypropyl) thiocyanate.
What is the SMILES notation for (3-butoxy-2-hydroxypropyl) thiocyanate?
The canonical SMILES for (3-butoxy-2-hydroxypropyl) thiocyanate is CCCCOCC(O)CSC#N.
What is the InChIKey of (3-butoxy-2-hydroxypropyl) thiocyanate?
The InChIKey is VSMWWTMXQZVPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-3-4-11-5-8(10)6-12-7-9/h8,10H,2-6H2,1H3.
What are the key properties of (3-butoxy-2-hydroxypropyl) thiocyanate?
(3-butoxy-2-hydroxypropyl) thiocyanate has a molecular weight of 189.28 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-2-hydroxypropyl) thiocyanate is sourced from PubChem (CID 15457589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).