2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol

C11H21NO2S — CID 163740188

IUPAC2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol
SMILESNC(CS)C(O)OC1CC=CCCCC1
InChIInChI=1S/C11H21NO2S/c12-10(8-15)11(13)14-9-6-4-2-1-3-5-7-9/h2,4,9-11,13,15H,1,3,5-8,12H2
InChIKeyLHBKZOBAYSNJKJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.47
Rot. Bonds4

About 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol

2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol (PubChem CID 163740188) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol
PubChem CID163740188
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol
SMILESNC(CS)C(O)OC1CC=CCCCC1
InChIInChI=1S/C11H21NO2S/c12-10(8-15)11(13)14-9-6-4-2-1-3-5-7-9/h2,4,9-11,13,15H,1,3,5-8,12H2
InChIKeyLHBKZOBAYSNJKJ-UHFFFAOYSA-N
XLogP1.47
TPSA55.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate
CID 139939163
2-[(3Z)-cyclooct-3-en-1-yl]oxyethanol
CID 169491130
(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid
CID 177126650
cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one
CID 158505336
(3E)-cyclooct-3-en-1-amine
CID 139404847
4-propan-2-yloxycyclohexene
CID 20567917
4-(difluoromethoxy)cyclohexene
CID 123592626
[(3E)-cyclooct-3-en-1-yl] N-methylcarbamate
CID 153422557
cyclohexene;cyclohexyloxycyclohexane
CID 174935806
4-(3-methylbutan-2-yloxy)cyclohexene
CID 89432419
cyclobutyloxymethanediol
CID 175474917
4-(3,3-dimethylbutan-2-yloxy)cyclohexene
CID 19379319

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol?
The IUPAC name of 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol (CID 163740188) is 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol.
What is the SMILES notation for 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol?
The canonical SMILES for 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol is NC(CS)C(O)OC1CC=CCCCC1.
What is the InChIKey of 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol?
The InChIKey is LHBKZOBAYSNJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c12-10(8-15)11(13)14-9-6-4-2-1-3-5-7-9/h2,4,9-11,13,15H,1,3,5-8,12H2.
What are the key properties of 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol?
2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol has a molecular weight of 231.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol is sourced from PubChem (CID 163740188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).