2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol

C11H20OS2 — CID 139252756

IUPAC2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol
SMILESC=CCCCC1(CCO)SCCCS1
InChIInChI=1S/C11H20OS2/c1-2-3-4-6-11(7-8-12)13-9-5-10-14-11/h2,12H,1,3-10H2
InChIKeyZONRWCRWZNJYEM-UHFFFAOYSA-N
MW232.41 g/mol
LogP3.29
Rot. Bonds6

About 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol

2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol (PubChem CID 139252756) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol.

Molecular Properties

Compound Name2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol
PubChem CID139252756
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol
SMILESC=CCCCC1(CCO)SCCCS1
InChIInChI=1S/C11H20OS2/c1-2-3-4-6-11(7-8-12)13-9-5-10-14-11/h2,12H,1,3-10H2
InChIKeyZONRWCRWZNJYEM-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
CID 10490690
5-(1,3-Dithian-2-ylidene)pentan-1-ol
CID 101142389
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233
5-(2-But-3-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 10901377
5-(2-Pent-4-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 11737426
1,3-Dithiane-2-propanol, alpha-3-butenyl-, (R)-
CID 14683343
4-(2-But-3-enyl-1,3-dithian-2-yl)butan-1-ol
CID 121013061
7-Prop-2-enylsulfanylheptan-1-ol
CID 87533162
1-Prop-2-enylsulfanyloct-7-en-1-ol
CID 87990560
5-(8-Hydroxyoct-1-en-4-ylsulfanyl)oct-7-en-1-ol
CID 88598651

Frequently Asked Questions

What is the IUPAC name of 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol?
The IUPAC name of 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol (CID 139252756) is 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol.
What is the SMILES notation for 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol?
The canonical SMILES for 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol is C=CCCCC1(CCO)SCCCS1.
What is the InChIKey of 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol?
The InChIKey is ZONRWCRWZNJYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS2/c1-2-3-4-6-11(7-8-12)13-9-5-10-14-11/h2,12H,1,3-10H2.
What are the key properties of 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol?
2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol has a molecular weight of 232.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pent-4-enyl-1,3-dithian-2-yl)ethanol is sourced from PubChem (CID 139252756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).