4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol

C12H24O2S2 — CID 593950

IUPAC4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol
SMILESCC(O)CCC1(CCCCO)SCCCS1
InChIInChI=1S/C12H24O2S2/c1-11(14)5-7-12(6-2-3-8-13)15-9-4-10-16-12/h11,13-14H,2-10H2,1H3
InChIKeyFGVVTEJWDYCBQM-UHFFFAOYSA-N
MW264.46 g/mol
LogP2.88
Rot. Bonds7

About 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol

4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol (PubChem CID 593950) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol
PubChem CID593950
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol
SMILESCC(O)CCC1(CCCCO)SCCCS1
InChIInChI=1S/C12H24O2S2/c1-11(14)5-7-12(6-2-3-8-13)15-9-4-10-16-12/h11,13-14H,2-10H2,1H3
InChIKeyFGVVTEJWDYCBQM-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[(2R)-2-hydroxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 135069547
6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol
CID 88576345
butane-1,3-diol;butane-1,4-diol
CID 18381145
(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one
CID 121002170
hexane-1,5-diol;propane-1,3-diol
CID 139532508
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
(10S)-undecane-1,10-diol
CID 129382222
4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol
CID 101401308
4-[1-(1-hydroxyethyl)cyclopropyl]butan-2-ol
CID 106798109
2,2-bis(pent-4-enyl)-1,3-dithiane
CID 132538518
(1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol
CID 11409022

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol (CID 593950) is 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol is CC(O)CCC1(CCCCO)SCCCS1.
What is the InChIKey of 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is FGVVTEJWDYCBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-11(14)5-7-12(6-2-3-8-13)15-9-4-10-16-12/h11,13-14H,2-10H2,1H3.
What are the key properties of 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol?
4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 264.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 593950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).