5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol

C13H24OS2 — CID 10901377

IUPAC5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol
SMILESC=CCCC1(CCCC(C)O)SCCCS1
InChIInChI=1S/C13H24OS2/c1-3-4-8-13(9-5-7-12(2)14)15-10-6-11-16-13/h3,12,14H,1,4-11H2,2H3
InChIKeyRCBAHEZQZPTWIG-UHFFFAOYSA-N
MW260.47 g/mol
LogP4.07
Rot. Bonds7

About 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol

5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol (PubChem CID 10901377) has the molecular formula C13H24OS2 and a molecular weight of 260.47 g/mol. Its IUPAC name is 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol.

Molecular Properties

Compound Name5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol
PubChem CID10901377
Molecular FormulaC13H24OS2
Molecular Weight260.47 g/mol
Exact Mass260.13
IUPAC Name5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol
SMILESC=CCCC1(CCCC(C)O)SCCCS1
InChIInChI=1S/C13H24OS2/c1-3-4-8-13(9-5-7-12(2)14)15-10-6-11-16-13/h3,12,14H,1,4-11H2,2H3
InChIKeyRCBAHEZQZPTWIG-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
3-Bis(methylthio)-1-nonene-4-ol
CID 129725645
(1R)-1-[2-[(E)-5-hydroxypent-3-enyl]-1,3-dithian-2-yl]hexan-1-ol
CID 135030457
2-(2-Pent-4-enyl-1,3-dithian-2-yl)ethanol
CID 139252756
(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
(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
CID 10901871
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
S-(2-hydroxydec-9-enyl) ethanethioate
CID 19707542

Frequently Asked Questions

What is the IUPAC name of 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol?
The IUPAC name of 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol (CID 10901377) is 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol.
What is the SMILES notation for 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol?
The canonical SMILES for 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol is C=CCCC1(CCCC(C)O)SCCCS1.
What is the InChIKey of 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol?
The InChIKey is RCBAHEZQZPTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS2/c1-3-4-8-13(9-5-7-12(2)14)15-10-6-11-16-13/h3,12,14H,1,4-11H2,2H3.
What are the key properties of 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol?
5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol has a molecular weight of 260.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-but-3-enyl-1,3-dithian-2-yl)pentan-2-ol is sourced from PubChem (CID 10901377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).