1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol

C9H14OS — CID 14141733

IUPAC1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol
SMILESCCC(O)C1SC2C=CC1C2
InChIInChI=1S/C9H14OS/c1-2-8(10)9-6-3-4-7(5-6)11-9/h3-4,6-10H,2,5H2,1H3
InChIKeyVDYVVRLRVGKURO-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.82
Rot. Bonds2

About 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol

1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol (PubChem CID 14141733) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol.

Molecular Properties

Compound Name1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol
PubChem CID14141733
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol
SMILESCCC(O)C1SC2C=CC1C2
InChIInChI=1S/C9H14OS/c1-2-8(10)9-6-3-4-7(5-6)11-9/h3-4,6-10H,2,5H2,1H3
InChIKeyVDYVVRLRVGKURO-UHFFFAOYSA-N
XLogP1.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol 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

(3R,3aR,7aR)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol
CID 134927663
(3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol
CID 134994041
(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
1-(5-Ethenylcyclopent-2-en-1-yl)-2-ethylsulfanylbut-3-en-1-ol
CID 22298064
1-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-2-ol
CID 20649857
1-(2-Bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol
CID 20649862
2-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-1-ol
CID 20649895
(1S,2R)-2-(1,3-oxathiolan-2-ylmethyl)cyclopent-3-en-1-ol
CID 22797685
7-Thiabicyclo[2.2.1]hept-5-en-2-ylmethanol
CID 66902639
[(7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl]methanol
CID 68199882
(3-Methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl)methanol
CID 68199936
[(2R)-3-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl]methanol
CID 68213044

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol?
The IUPAC name of 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol (CID 14141733) is 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol.
What is the SMILES notation for 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol?
The canonical SMILES for 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol is CCC(O)C1SC2C=CC1C2.
What is the InChIKey of 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol?
The InChIKey is VDYVVRLRVGKURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-8(10)9-6-3-4-7(5-6)11-9/h3-4,6-10H,2,5H2,1H3.
What are the key properties of 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol?
1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol has a molecular weight of 170.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol is sourced from PubChem (CID 14141733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).