2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane

C15H28OS2 — CID 100978301

IUPAC2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@H](C)CC1SCCCS1
InChIInChI=1S/C15H28OS2/c1-5-6-8-12(2)15(16-4)13(3)11-14-17-9-7-10-18-14/h5-6,12-15H,7-11H2,1-4H3/b6-5+/t12-,13+,15+/m0/s1
InChIKeyGFYVFVSMDDADCR-RVZFVFSMSA-N
MW288.52 g/mol
LogP4.83
Rot. Bonds7

About 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane

2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane (PubChem CID 100978301) has the molecular formula C15H28OS2 and a molecular weight of 288.52 g/mol. Its IUPAC name is 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane
PubChem CID100978301
Molecular FormulaC15H28OS2
Molecular Weight288.52 g/mol
Exact Mass288.16
IUPAC Name2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@H](C)CC1SCCCS1
InChIInChI=1S/C15H28OS2/c1-5-6-8-12(2)15(16-4)13(3)11-14-17-9-7-10-18-14/h5-6,12-15H,7-11H2,1-4H3/b6-5+/t12-,13+,15+/m0/s1
InChIKeyGFYVFVSMDDADCR-RVZFVFSMSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane
CID 10967726
4-Cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane
CID 20514299
4-Cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane
CID 70546085
(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane
CID 153213014
(6E)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357582
(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357667
(6Z)-10-butan-2-yl-2,8,9-trimethyl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357722
(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
CID 170357844
(7Z)-10,11-dimethyl-2-propan-2-yl-1-oxa-3-thiacycloundec-7-ene
CID 170357846
(6Z)-10-methyl-2,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene
CID 170357998
2-[(2-Cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane
CID 11253877
(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol
CID 122372800

Frequently Asked Questions

What is the IUPAC name of 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane?
The IUPAC name of 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane (CID 100978301) is 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane?
The canonical SMILES for 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane is C/C=C/C[C@H](C)[C@@H](OC)[C@H](C)CC1SCCCS1.
What is the InChIKey of 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane?
The InChIKey is GFYVFVSMDDADCR-RVZFVFSMSA-N. The full InChI is InChI=1S/C15H28OS2/c1-5-6-8-12(2)15(16-4)13(3)11-14-17-9-7-10-18-14/h5-6,12-15H,7-11H2,1-4H3/b6-5+/t12-,13+,15+/m0/s1.
What are the key properties of 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane?
2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane has a molecular weight of 288.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane is sourced from PubChem (CID 100978301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).