4-(3-methylbut-2-enyl)thiolan-3-ol

C9H16OS — CID 83189941

IUPAC4-(3-methylbut-2-enyl)thiolan-3-ol
SMILESCC(C)=CCC1CSCC1O
InChIInChI=1S/C9H16OS/c1-7(2)3-4-8-5-11-6-9(8)10/h3,8-10H,4-6H2,1-2H3
InChIKeyFITXBKBLGVNBSK-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.07
Rot. Bonds2

About 4-(3-methylbut-2-enyl)thiolan-3-ol

4-(3-methylbut-2-enyl)thiolan-3-ol (PubChem CID 83189941) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-(3-methylbut-2-enyl)thiolan-3-ol.

Molecular Properties

Compound Name4-(3-methylbut-2-enyl)thiolan-3-ol
PubChem CID83189941
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-(3-methylbut-2-enyl)thiolan-3-ol
SMILESCC(C)=CCC1CSCC1O
InChIInChI=1S/C9H16OS/c1-7(2)3-4-8-5-11-6-9(8)10/h3,8-10H,4-6H2,1-2H3
InChIKeyFITXBKBLGVNBSK-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enyl)thiolan-3-ol?
The IUPAC name of 4-(3-methylbut-2-enyl)thiolan-3-ol (CID 83189941) is 4-(3-methylbut-2-enyl)thiolan-3-ol.
What is the SMILES notation for 4-(3-methylbut-2-enyl)thiolan-3-ol?
The canonical SMILES for 4-(3-methylbut-2-enyl)thiolan-3-ol is CC(C)=CCC1CSCC1O.
What is the InChIKey of 4-(3-methylbut-2-enyl)thiolan-3-ol?
The InChIKey is FITXBKBLGVNBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(2)3-4-8-5-11-6-9(8)10/h3,8-10H,4-6H2,1-2H3.
What are the key properties of 4-(3-methylbut-2-enyl)thiolan-3-ol?
4-(3-methylbut-2-enyl)thiolan-3-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 4-(3-methylbut-2-enyl)thiolan-3-ol is sourced from PubChem (CID 83189941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).