3-methyl-1-(thiolan-3-yl)but-2-en-1-ol

C9H16OS — CID 105110313

IUPAC3-methyl-1-(thiolan-3-yl)but-2-en-1-ol
SMILESCC(C)=CC(O)C1CCSC1
InChIInChI=1S/C9H16OS/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8-10H,3-4,6H2,1-2H3
InChIKeyCLTPEOQYLYMGDX-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.07
Rot. Bonds2

About 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol

3-methyl-1-(thiolan-3-yl)but-2-en-1-ol (PubChem CID 105110313) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(thiolan-3-yl)but-2-en-1-ol
PubChem CID105110313
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-methyl-1-(thiolan-3-yl)but-2-en-1-ol
SMILESCC(C)=CC(O)C1CCSC1
InChIInChI=1S/C9H16OS/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8-10H,3-4,6H2,1-2H3
InChIKeyCLTPEOQYLYMGDX-UHFFFAOYSA-N
XLogP2.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
CID 58205897
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CID 58718092
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
(4S)-7-propylsulfanylhept-2-en-4-ol
CID 91329442
5,5-Dimethyl-3-[(1-methylthiolan-1-yl)methyl]cyclohex-2-en-1-ol
CID 123301958
2-Methyl-1-[1-(1-methylthiolan-1-yl)cyclopropyl]pent-2-en-1-ol
CID 123971964
4-Methyl-1-(3-methylhexan-3-ylsulfanyl)hex-4-en-3-ol
CID 137545736
2-Ethyl-5-methyl-2,3-dihydrothiophen-3-ol
CID 150154498
1,3,3a,4-Tetrahydro-2-benzothiophen-4-ol
CID 162453605
1-(3,4-dihydro-2H-thiopyran-6-yl)-2-methylpropan-1-ol
CID 10103623
(1S)-5,5-dimethyl-2-methylsulfanylcyclopent-2-en-1-ol
CID 10997322
5,5-Dimethyl-2-methylsulfanylcyclopent-2-en-1-ol
CID 11805040

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol?
The IUPAC name of 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol (CID 105110313) is 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol?
The canonical SMILES for 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol is CC(C)=CC(O)C1CCSC1.
What is the InChIKey of 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol?
The InChIKey is CLTPEOQYLYMGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8-10H,3-4,6H2,1-2H3.
What are the key properties of 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol?
3-methyl-1-(thiolan-3-yl)but-2-en-1-ol has a molecular weight of 172.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiolan-3-yl)but-2-en-1-ol is sourced from PubChem (CID 105110313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).