4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol

C22H44O3S — CID 88985097

IUPAC4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol
SMILESCCCCCCCCCCCCCC1(C)OCC(COCCCCS)O1
InChIInChI=1S/C22H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22(2)24-20-21(25-22)19-23-17-14-15-18-26/h21,26H,3-20H2,1-2H3
InChIKeyXNTJYZKQKCCXKD-UHFFFAOYSA-N
MW388.66 g/mol
LogP6.55
Rot. Bonds18

About 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol

4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol (PubChem CID 88985097) has the molecular formula C22H44O3S and a molecular weight of 388.66 g/mol. Its IUPAC name is 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol.

Molecular Properties

Compound Name4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol
PubChem CID88985097
Molecular FormulaC22H44O3S
Molecular Weight388.66 g/mol
Exact Mass388.30
IUPAC Name4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol
SMILESCCCCCCCCCCCCCC1(C)OCC(COCCCCS)O1
InChIInChI=1S/C22H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22(2)24-20-21(25-22)19-23-17-14-15-18-26/h21,26H,3-20H2,1-2H3
InChIKeyXNTJYZKQKCCXKD-UHFFFAOYSA-N
XLogP6.55
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol
CID 58971744
(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
CID 101039076
(2-hexyl-2-methyl-1,3-dioxolan-4-yl)methanol
CID 21868
(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methanol
CID 58883730
3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid
CID 139440420
[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate
CID 76959250
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol?
The IUPAC name of 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol (CID 88985097) is 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol.
What is the SMILES notation for 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol?
The canonical SMILES for 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol is CCCCCCCCCCCCCC1(C)OCC(COCCCCS)O1.
What is the InChIKey of 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol?
The InChIKey is XNTJYZKQKCCXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22(2)24-20-21(25-22)19-23-17-14-15-18-26/h21,26H,3-20H2,1-2H3.
What are the key properties of 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol?
4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol has a molecular weight of 388.66 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol is sourced from PubChem (CID 88985097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).