3-methyl-4-(thietan-3-ylidene)butan-2-ol

C8H14OS — CID 123161410

IUPAC3-methyl-4-(thietan-3-ylidene)butan-2-ol
SMILESCC(O)C(C)C=C1CSC1
InChIInChI=1S/C8H14OS/c1-6(7(2)9)3-8-4-10-5-8/h3,6-7,9H,4-5H2,1-2H3
InChIKeyFULSGQPDZWDPPA-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.68
Rot. Bonds2

About 3-methyl-4-(thietan-3-ylidene)butan-2-ol

3-methyl-4-(thietan-3-ylidene)butan-2-ol (PubChem CID 123161410) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-methyl-4-(thietan-3-ylidene)butan-2-ol.

Molecular Properties

Compound Name3-methyl-4-(thietan-3-ylidene)butan-2-ol
PubChem CID123161410
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name3-methyl-4-(thietan-3-ylidene)butan-2-ol
SMILESCC(O)C(C)C=C1CSC1
InChIInChI=1S/C8H14OS/c1-6(7(2)9)3-8-4-10-5-8/h3,6-7,9H,4-5H2,1-2H3
InChIKeyFULSGQPDZWDPPA-UHFFFAOYSA-N
XLogP1.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.68
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-Methyl-5-(thietan-3-ylidene)pentan-2-ol
CID 123588774
(2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol
CID 11805246

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thietan-3-ylidene)butan-2-ol?
The IUPAC name of 3-methyl-4-(thietan-3-ylidene)butan-2-ol (CID 123161410) is 3-methyl-4-(thietan-3-ylidene)butan-2-ol.
What is the SMILES notation for 3-methyl-4-(thietan-3-ylidene)butan-2-ol?
The canonical SMILES for 3-methyl-4-(thietan-3-ylidene)butan-2-ol is CC(O)C(C)C=C1CSC1.
What is the InChIKey of 3-methyl-4-(thietan-3-ylidene)butan-2-ol?
The InChIKey is FULSGQPDZWDPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-6(7(2)9)3-8-4-10-5-8/h3,6-7,9H,4-5H2,1-2H3.
What are the key properties of 3-methyl-4-(thietan-3-ylidene)butan-2-ol?
3-methyl-4-(thietan-3-ylidene)butan-2-ol has a molecular weight of 158.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thietan-3-ylidene)butan-2-ol is sourced from PubChem (CID 123161410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).