4-(butylsulfanylmethyl)-1,3-dioxolan-2-one

C8H14O3S — CID 14365995

IUPAC4-(butylsulfanylmethyl)-1,3-dioxolan-2-one
SMILESCCCCSCC1COC(=O)O1
InChIInChI=1S/C8H14O3S/c1-2-3-4-12-6-7-5-10-8(9)11-7/h7H,2-6H2,1H3
InChIKeyYGZIXGUHUKXBMC-UHFFFAOYSA-N
MW190.26 g/mol
LogP2.06
Rot. Bonds5

About 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one

4-(butylsulfanylmethyl)-1,3-dioxolan-2-one (PubChem CID 14365995) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(butylsulfanylmethyl)-1,3-dioxolan-2-one
PubChem CID14365995
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name4-(butylsulfanylmethyl)-1,3-dioxolan-2-one
SMILESCCCCSCC1COC(=O)O1
InChIInChI=1S/C8H14O3S/c1-2-3-4-12-6-7-5-10-8(9)11-7/h7H,2-6H2,1H3
InChIKeyYGZIXGUHUKXBMC-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 52.06
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

1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 10261930
4-(Ethylsulfanylmethyl)-1,3-dioxolane
CID 12032631
4-(Ethylsulfanylmethyl)-2-methyl-1,3-dioxolane
CID 12246126
S-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 13923876
5-(Butoxymethyl)-1,3-oxathiolan-2-one
CID 14772134
4-(1-Methylsulfanylethyl)-1,3-dioxolane
CID 19425315
S-[(2-oxo-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 20233083
S-(1,3-dioxolan-4-ylmethyl) ethanethioate
CID 20233084
4-(2-Methylsulfanylethyl)-1,3-dioxolane
CID 53774284
S-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 53960485
4-Pentylsulfanyl-1,3-dioxolan-2-one
CID 69634785

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one (CID 14365995) is 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one is CCCCSCC1COC(=O)O1.
What is the InChIKey of 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one?
The InChIKey is YGZIXGUHUKXBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-3-4-12-6-7-5-10-8(9)11-7/h7H,2-6H2,1H3.
What are the key properties of 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one?
4-(butylsulfanylmethyl)-1,3-dioxolan-2-one has a molecular weight of 190.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 14365995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).