2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane

C14H26O2S2 — CID 87415145

IUPAC2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane
SMILESC=CCO[C@H](COCCCC)CC1SCCCS1
InChIInChI=1S/C14H26O2S2/c1-3-5-8-15-12-13(16-7-4-2)11-14-17-9-6-10-18-14/h4,13-14H,2-3,5-12H2,1H3/t13-/m0/s1
InChIKeyXFKDECUAXDDEIB-ZDUSSCGKSA-N
MW290.49 g/mol
LogP3.96
Rot. Bonds10

About 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane

2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane (PubChem CID 87415145) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane
PubChem CID87415145
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Name2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane
SMILESC=CCO[C@H](COCCCC)CC1SCCCS1
InChIInChI=1S/C14H26O2S2/c1-3-5-8-15-12-13(16-7-4-2)11-14-17-9-6-10-18-14/h4,13-14H,2-3,5-12H2,1H3/t13-/m0/s1
InChIKeyXFKDECUAXDDEIB-ZDUSSCGKSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane?
The IUPAC name of 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane (CID 87415145) is 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane?
The canonical SMILES for 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane is C=CCO[C@H](COCCCC)CC1SCCCS1.
What is the InChIKey of 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane?
The InChIKey is XFKDECUAXDDEIB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-3-5-8-15-12-13(16-7-4-2)11-14-17-9-6-10-18-14/h4,13-14H,2-3,5-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane?
2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane has a molecular weight of 290.49 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-butoxy-2-prop-2-enoxypropyl]-1,3-dithiane is sourced from PubChem (CID 87415145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).