3-methyl-4-(thiolan-3-yl)but-3-en-2-ol

C9H16OS — CID 107134025

IUPAC3-methyl-4-(thiolan-3-yl)but-3-en-2-ol
SMILESCC(=CC1CCSC1)C(C)O
InChIInChI=1S/C9H16OS/c1-7(8(2)10)5-9-3-4-11-6-9/h5,8-10H,3-4,6H2,1-2H3
InChIKeyMSWQRHJICPDECQ-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.07
Rot. Bonds2

About 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol

3-methyl-4-(thiolan-3-yl)but-3-en-2-ol (PubChem CID 107134025) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol.

Molecular Properties

Compound Name3-methyl-4-(thiolan-3-yl)but-3-en-2-ol
PubChem CID107134025
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-methyl-4-(thiolan-3-yl)but-3-en-2-ol
SMILESCC(=CC1CCSC1)C(C)O
InChIInChI=1S/C9H16OS/c1-7(8(2)10)5-9-3-4-11-6-9/h5,8-10H,3-4,6H2,1-2H3
InChIKeyMSWQRHJICPDECQ-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

3-(3-bromo-2-methylprop-1-enyl)thiolane
CID 107133841
N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine
CID 107133855
N-ethyl-2-methyl-3-(thiolan-3-yl)prop-2-en-1-amine
CID 107133872
ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate
CID 107133134
(3S)-3-(2-methylpropyl)thiolane
CID 89392788
4-cyclopropyl-N,3-dimethylbut-3-en-2-amine
CID 103093078
(2S)-1-[[(3S)-thiolan-3-yl]amino]propan-2-ol
CID 93033310
3-methyl-1-(thian-4-yl)butan-2-ol
CID 105133542
4-ethyl-1-(thian-4-yl)hexan-2-ol
CID 105122477
3-ethyl-1-(thiolan-3-yl)heptan-1-ol
CID 105080644
[3-(2-fluoropropyl)thian-4-yl]methanol
CID 115019223
thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid
CID 162007951

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol?
The IUPAC name of 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol (CID 107134025) is 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol.
What is the SMILES notation for 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol?
The canonical SMILES for 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol is CC(=CC1CCSC1)C(C)O.
What is the InChIKey of 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol?
The InChIKey is MSWQRHJICPDECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(8(2)10)5-9-3-4-11-6-9/h5,8-10H,3-4,6H2,1-2H3.
What are the key properties of 3-methyl-4-(thiolan-3-yl)but-3-en-2-ol?
3-methyl-4-(thiolan-3-yl)but-3-en-2-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-4-(thiolan-3-yl)but-3-en-2-ol is sourced from PubChem (CID 107134025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).