4-(1,3-dithiolan-2-yl)butyl acetate

C9H16O2S2 — CID 11424560

IUPAC4-(1,3-dithiolan-2-yl)butyl acetate
SMILESCC(=O)OCCCCC1SCCS1
InChIInChI=1S/C9H16O2S2/c1-8(10)11-5-3-2-4-9-12-6-7-13-9/h9H,2-7H2,1H3
InChIKeyBDNYHLAAQHAMFI-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.53
Rot. Bonds5

About 4-(1,3-dithiolan-2-yl)butyl acetate

4-(1,3-dithiolan-2-yl)butyl acetate (PubChem CID 11424560) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)butyl acetate.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)butyl acetate
PubChem CID11424560
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name4-(1,3-dithiolan-2-yl)butyl acetate
SMILESCC(=O)OCCCCC1SCCS1
InChIInChI=1S/C9H16O2S2/c1-8(10)11-5-3-2-4-9-12-6-7-13-9/h9H,2-7H2,1H3
InChIKeyBDNYHLAAQHAMFI-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CID 2733977
Pentyl 3-(methylthio)propionate
CID 548370
Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate
CID 576649
2-Acetoxytetrahydrothiophene
CID 12848680
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
Methyl 2-methyl-1,3-dithiolane-2-propanoate
CID 10921676
2-Ethoxycarbonylmethyl-1,3-dithiolane
CID 13302459
2,4-Bis(acetylsulfanyl)butyl acetate
CID 474222
2,3-Bis(acetylsulfanyl)butyl acetate
CID 474226
5-(1,3-Dithian-2-yl)pentyl acetate
CID 11345664
Ethyl 2,2-bis(ethylsulfanyl)pentanoate
CID 12454314
Ethyl 2-(1,3-dithiolan-2-yl)pentanoate
CID 12726732

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)butyl acetate?
The IUPAC name of 4-(1,3-dithiolan-2-yl)butyl acetate (CID 11424560) is 4-(1,3-dithiolan-2-yl)butyl acetate.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)butyl acetate?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)butyl acetate is CC(=O)OCCCCC1SCCS1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)butyl acetate?
The InChIKey is BDNYHLAAQHAMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-8(10)11-5-3-2-4-9-12-6-7-13-9/h9H,2-7H2,1H3.
What are the key properties of 4-(1,3-dithiolan-2-yl)butyl acetate?
4-(1,3-dithiolan-2-yl)butyl acetate has a molecular weight of 220.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)butyl acetate is sourced from PubChem (CID 11424560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).