2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane

C14H26OS2 — CID 10967726

IUPAC2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)C1SCCCS1
InChIInChI=1S/C14H26OS2/c1-5-6-8-11(2)13(15-4)12(3)14-16-9-7-10-17-14/h5-6,11-14H,7-10H2,1-4H3/b6-5+/t11-,12+,13+/m0/s1
InChIKeyWECGHUNEYHZWJL-NEFWEQRUSA-N
MW274.49 g/mol
LogP4.44
Rot. Bonds6

About 2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane

2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane (PubChem CID 10967726) has the molecular formula C14H26OS2 and a molecular weight of 274.49 g/mol. Its IUPAC name is 2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane
PubChem CID10967726
Molecular FormulaC14H26OS2
Molecular Weight274.49 g/mol
Exact Mass274.14
IUPAC Name2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)C1SCCCS1
InChIInChI=1S/C14H26OS2/c1-5-6-8-11(2)13(15-4)12(3)14-16-9-7-10-17-14/h5-6,11-14H,7-10H2,1-4H3/b6-5+/t11-,12+,13+/m0/s1
InChIKeyWECGHUNEYHZWJL-NEFWEQRUSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.49
LogP ≤ 54.44
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-4-methyloct-6-en-2-yl]-1,3-dithiane with MolForge

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Related Compounds

(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane
CID 153213014
(5E)-2,9,10-trimethyl-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357391
(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)-2,9,10-trimethyl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357794
(6Z)-8,9,10-trimethyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357826
(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
(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
CID 176871476
(5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine
CID 176871504
2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane
CID 100978301
(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-4-methyloct-6-en-2-yl]-1,3-dithiane?
The IUPAC name of 2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane (CID 10967726) is 2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane?
The canonical SMILES for 2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)C1SCCCS1.
What is the InChIKey of 2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane?
The InChIKey is WECGHUNEYHZWJL-NEFWEQRUSA-N. The full InChI is InChI=1S/C14H26OS2/c1-5-6-8-11(2)13(15-4)12(3)14-16-9-7-10-17-14/h5-6,11-14H,7-10H2,1-4H3/b6-5+/t11-,12+,13+/m0/s1.
What are the key properties of 2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane?
2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane has a molecular weight of 274.49 g/mol, XLogP of 4.44, 6 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-4-methyloct-6-en-2-yl]-1,3-dithiane is sourced from PubChem (CID 10967726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).