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

C10H18O3S — CID 102421284

IUPAC4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one
SMILESCCCCCCSCC1COC(=O)O1
InChIInChI=1S/C10H18O3S/c1-2-3-4-5-6-14-8-9-7-12-10(11)13-9/h9H,2-8H2,1H3
InChIKeyTWFBMZYNOFETJX-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.84
Rot. Bonds7

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

4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one (PubChem CID 102421284) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one
PubChem CID102421284
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one
SMILESCCCCCCSCC1COC(=O)O1
InChIInChI=1S/C10H18O3S/c1-2-3-4-5-6-14-8-9-7-12-10(11)13-9/h9H,2-8H2,1H3
InChIKeyTWFBMZYNOFETJX-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.84
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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 10261930
S-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 13923876
4-(Butylsulfanylmethyl)-1,3-dioxolan-2-one
CID 14365995
S-[(2-oxo-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 20233083
S-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 53960485
4-Pentylsulfanyl-1,3-dioxolan-2-one
CID 69634785
S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
CID 87982834
1-Carboxyoxypropan-2-yl hydrogen carbonate;thiolane
CID 89612548
4-[2-[6-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]hexylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 90265126
4-Ethyl-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolane
CID 117633372
(4S,5R)-2,2,4-trimethyl-5-(methylsulfanylmethyl)-1,3-dioxolane
CID 117681101
4-[[Ethyl(dimethyl)-lambda4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one
CID 123197489

Frequently Asked Questions

What is the IUPAC name of 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one (CID 102421284) is 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one is CCCCCCSCC1COC(=O)O1.
What is the InChIKey of 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one?
The InChIKey is TWFBMZYNOFETJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-2-3-4-5-6-14-8-9-7-12-10(11)13-9/h9H,2-8H2,1H3.
What are the key properties of 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one?
4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one has a molecular weight of 218.32 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylsulfanylmethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 102421284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).