3-methyl-5-(thietan-3-ylidene)pentan-2-ol

C9H16OS — CID 123588774

IUPAC3-methyl-5-(thietan-3-ylidene)pentan-2-ol
SMILESCC(O)C(C)CC=C1CSC1
InChIInChI=1S/C9H16OS/c1-7(8(2)10)3-4-9-5-11-6-9/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyUJGZXAJLIIXZIM-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.07
Rot. Bonds3

About 3-methyl-5-(thietan-3-ylidene)pentan-2-ol

3-methyl-5-(thietan-3-ylidene)pentan-2-ol (PubChem CID 123588774) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-methyl-5-(thietan-3-ylidene)pentan-2-ol.

Molecular Properties

Compound Name3-methyl-5-(thietan-3-ylidene)pentan-2-ol
PubChem CID123588774
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-methyl-5-(thietan-3-ylidene)pentan-2-ol
SMILESCC(O)C(C)CC=C1CSC1
InChIInChI=1S/C9H16OS/c1-7(8(2)10)3-4-9-5-11-6-9/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyUJGZXAJLIIXZIM-UHFFFAOYSA-N
XLogP2.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

1-(3-Methylcyclohex-3-en-1-yl)-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 91464734
3-Methyl-4-(thietan-3-ylidene)butan-2-ol
CID 123161410
(2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol
CID 11805246
4-(3-Methylbut-2-enyl)thiolan-3-ol
CID 83189941

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(thietan-3-ylidene)pentan-2-ol?
The IUPAC name of 3-methyl-5-(thietan-3-ylidene)pentan-2-ol (CID 123588774) is 3-methyl-5-(thietan-3-ylidene)pentan-2-ol.
What is the SMILES notation for 3-methyl-5-(thietan-3-ylidene)pentan-2-ol?
The canonical SMILES for 3-methyl-5-(thietan-3-ylidene)pentan-2-ol is CC(O)C(C)CC=C1CSC1.
What is the InChIKey of 3-methyl-5-(thietan-3-ylidene)pentan-2-ol?
The InChIKey is UJGZXAJLIIXZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(8(2)10)3-4-9-5-11-6-9/h4,7-8,10H,3,5-6H2,1-2H3.
What are the key properties of 3-methyl-5-(thietan-3-ylidene)pentan-2-ol?
3-methyl-5-(thietan-3-ylidene)pentan-2-ol has a molecular weight of 172.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(thietan-3-ylidene)pentan-2-ol is sourced from PubChem (CID 123588774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).