2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane

C17H34OS4 — CID 90306671

IUPAC2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane
SMILESCC(C)(C)OCCCSCC1CSC(CSC(C)(C)C)CS1
InChIInChI=1S/C17H34OS4/c1-16(2,3)18-8-7-9-19-10-14-11-21-15(12-20-14)13-22-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyOMCMVAAKVRMGRY-UHFFFAOYSA-N
MW382.73 g/mol
LogP5.67
Rot. Bonds8

About 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane

2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane (PubChem CID 90306671) has the molecular formula C17H34OS4 and a molecular weight of 382.73 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane
PubChem CID90306671
Molecular FormulaC17H34OS4
Molecular Weight382.73 g/mol
Exact Mass382.15
IUPAC Name2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane
SMILESCC(C)(C)OCCCSCC1CSC(CSC(C)(C)C)CS1
InChIInChI=1S/C17H34OS4/c1-16(2,3)18-8-7-9-19-10-14-11-21-15(12-20-14)13-22-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyOMCMVAAKVRMGRY-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.73
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-bis[2-(thiiran-2-ylmethylsulfanyl)ethyl]silane
CID 139986636
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CID 134597159
2-(3-methoxypropoxy)-2-methylpropane
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2-[(2-methylpropan-2-yl)oxy]ethanolate
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CID 166005910
4-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine
CID 10821871
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CID 154311936
9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol
CID 105344392
7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane
CID 22907243
N-[2-methyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]cyclopropanamine
CID 167132075
ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane
CID 144946837

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane (CID 90306671) is 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane is CC(C)(C)OCCCSCC1CSC(CSC(C)(C)C)CS1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane?
The InChIKey is OMCMVAAKVRMGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34OS4/c1-16(2,3)18-8-7-9-19-10-14-11-21-15(12-20-14)13-22-17(4,5)6/h14-15H,7-13H2,1-6H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane?
2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane has a molecular weight of 382.73 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane is sourced from PubChem (CID 90306671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).