(E)-3-(thian-4-yl)prop-2-en-1-ol

C8H14OS — CID 115012418

IUPAC(E)-3-(thian-4-yl)prop-2-en-1-ol
SMILESOC/C=C/C1CCSCC1
InChIInChI=1S/C8H14OS/c9-5-1-2-8-3-6-10-7-4-8/h1-2,8-9H,3-7H2/b2-1+
InChIKeyKKCOGRZBTRJJJQ-OWOJBTEDSA-N
MW158.27 g/mol
LogP1.68
Rot. Bonds2

About (E)-3-(thian-4-yl)prop-2-en-1-ol

(E)-3-(thian-4-yl)prop-2-en-1-ol (PubChem CID 115012418) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is (E)-3-(thian-4-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(thian-4-yl)prop-2-en-1-ol
PubChem CID115012418
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name(E)-3-(thian-4-yl)prop-2-en-1-ol
SMILESOC/C=C/C1CCSCC1
InChIInChI=1S/C8H14OS/c9-5-1-2-8-3-6-10-7-4-8/h1-2,8-9H,3-7H2/b2-1+
InChIKeyKKCOGRZBTRJJJQ-OWOJBTEDSA-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-(6-Hydroxy-4-hexenyl)tetrahydrothiophene
CID 85611852
(2E,8E)-5-[2-(2-hydroxyethylsulfanyl)ethyl]deca-2,8-diene-1,10-diol
CID 60089197
2-(Thian-4-ylidene)ethanol
CID 68829369
[(2R)-2-propan-2-yl-2,3-dihydrothiophen-5-yl]methanol
CID 90299717
3-(Thiolan-3-yl)prop-2-en-1-ol
CID 107133831
(2E)-2-(thian-3-ylidene)ethanol
CID 115011622
3-(Thian-3-yl)prop-2-en-1-ol
CID 115012417
(E)-3-(1,1-dioxothian-3-yl)prop-2-en-1-ol
CID 115018278
(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol
CID 115018279
(Z)-4-(thiolan-3-yl)but-2-en-1-ol
CID 117265992
(Z)-4-(1,1-dioxothian-4-yl)but-2-en-1-ol
CID 117265998
(Z)-4-(thian-4-yl)but-2-en-1-ol
CID 117265999

Frequently Asked Questions

What is the IUPAC name of (E)-3-(thian-4-yl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(thian-4-yl)prop-2-en-1-ol (CID 115012418) is (E)-3-(thian-4-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(thian-4-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(thian-4-yl)prop-2-en-1-ol is OC/C=C/C1CCSCC1.
What is the InChIKey of (E)-3-(thian-4-yl)prop-2-en-1-ol?
The InChIKey is KKCOGRZBTRJJJQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H14OS/c9-5-1-2-8-3-6-10-7-4-8/h1-2,8-9H,3-7H2/b2-1+.
What are the key properties of (E)-3-(thian-4-yl)prop-2-en-1-ol?
(E)-3-(thian-4-yl)prop-2-en-1-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 (E)-3-(thian-4-yl)prop-2-en-1-ol is sourced from PubChem (CID 115012418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).