(Z)-4-(thian-2-yl)but-2-en-1-ol

C9H16OS — CID 117266025

IUPAC(Z)-4-(thian-2-yl)but-2-en-1-ol
SMILESOC/C=C\CC1CCCCS1
InChIInChI=1S/C9H16OS/c10-7-3-1-5-9-6-2-4-8-11-9/h1,3,9-10H,2,4-8H2/b3-1-
InChIKeyPHAYRGNGPXUREV-IWQZZHSRSA-N
MW172.29 g/mol
LogP2.21
Rot. Bonds3

About (Z)-4-(thian-2-yl)but-2-en-1-ol

(Z)-4-(thian-2-yl)but-2-en-1-ol (PubChem CID 117266025) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is (Z)-4-(thian-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-4-(thian-2-yl)but-2-en-1-ol
PubChem CID117266025
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name(Z)-4-(thian-2-yl)but-2-en-1-ol
SMILESOC/C=C\CC1CCCCS1
InChIInChI=1S/C9H16OS/c10-7-3-1-5-9-6-2-4-8-11-9/h1,3,9-10H,2,4-8H2/b3-1-
InChIKeyPHAYRGNGPXUREV-IWQZZHSRSA-N
XLogP2.21
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 ≤ 52.21
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

4-(1,3-Dithian-2-yl)but-2-en-1-ol
CID 75032944
(Z)-5-(1,3-dithian-2-yl)pent-2-en-1-ol
CID 102129766
2-methyl-3,6-dihydro-2H-thiopyran-6-ol
CID 89410051
Cyclohex-3-en-1-yl-ethyl-(2-hydroxyethyl)sulfanium
CID 164136158
(2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol
CID 10380831
(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol
CID 10805245
(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol
CID 11031762
(E,2R,5R)-5-methylsulfanylnon-3-en-2-ol
CID 11309991
(E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol
CID 11368560
2-(Cyclohexen-1-ylsulfanyl)ethanol
CID 11457831
(E,4R)-4-hexylsulfanylpent-2-en-1-ol
CID 11593652
(Z)-4-(1,3-dithian-2-yl)but-2-en-1-ol
CID 44477946

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(thian-2-yl)but-2-en-1-ol?
The IUPAC name of (Z)-4-(thian-2-yl)but-2-en-1-ol (CID 117266025) is (Z)-4-(thian-2-yl)but-2-en-1-ol.
What is the SMILES notation for (Z)-4-(thian-2-yl)but-2-en-1-ol?
The canonical SMILES for (Z)-4-(thian-2-yl)but-2-en-1-ol is OC/C=C\CC1CCCCS1.
What is the InChIKey of (Z)-4-(thian-2-yl)but-2-en-1-ol?
The InChIKey is PHAYRGNGPXUREV-IWQZZHSRSA-N. The full InChI is InChI=1S/C9H16OS/c10-7-3-1-5-9-6-2-4-8-11-9/h1,3,9-10H,2,4-8H2/b3-1-.
What are the key properties of (Z)-4-(thian-2-yl)but-2-en-1-ol?
(Z)-4-(thian-2-yl)but-2-en-1-ol has a molecular weight of 172.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(thian-2-yl)but-2-en-1-ol is sourced from PubChem (CID 117266025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).