2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane

C14H28O4S2 — CID 14198005

IUPAC2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
SMILESCOC(CC1(C(C)C(C)(OC)OC)SCCCS1)OC
InChIInChI=1S/C14H28O4S2/c1-11(13(2,17-5)18-6)14(10-12(15-3)16-4)19-8-7-9-20-14/h11-12H,7-10H2,1-6H3
InChIKeyCTBDPKHSSRZYNR-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.21
Rot. Bonds8

About 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane

2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane (PubChem CID 14198005) has the molecular formula C14H28O4S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
PubChem CID14198005
Molecular FormulaC14H28O4S2
Molecular Weight324.51 g/mol
Exact Mass324.14
IUPAC Name2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
SMILESCOC(CC1(C(C)C(C)(OC)OC)SCCCS1)OC
InChIInChI=1S/C14H28O4S2/c1-11(13(2,17-5)18-6)14(10-12(15-3)16-4)19-8-7-9-20-14/h11-12H,7-10H2,1-6H3
InChIKeyCTBDPKHSSRZYNR-UHFFFAOYSA-N
XLogP3.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane?
The IUPAC name of 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane (CID 14198005) is 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane.
What is the SMILES notation for 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane?
The canonical SMILES for 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane is COC(CC1(C(C)C(C)(OC)OC)SCCCS1)OC.
What is the InChIKey of 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane?
The InChIKey is CTBDPKHSSRZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S2/c1-11(13(2,17-5)18-6)14(10-12(15-3)16-4)19-8-7-9-20-14/h11-12H,7-10H2,1-6H3.
What are the key properties of 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane?
2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane has a molecular weight of 324.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxybutan-2-yl)-2-(2,2-dimethoxyethyl)-1,3-dithiane is sourced from PubChem (CID 14198005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).