2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane

C14H26S2 — CID 91297560

IUPAC2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane
SMILESCC(C)=CCC[C@H](C)CCC1SCCCS1
InChIInChI=1S/C14H26S2/c1-12(2)6-4-7-13(3)8-9-14-15-10-5-11-16-14/h6,13-14H,4-5,7-11H2,1-3H3/t13-/m0/s1
InChIKeyORPAVZBZIJVRLJ-ZDUSSCGKSA-N
MW258.50 g/mol
LogP5.35
Rot. Bonds6

About 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane

2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane (PubChem CID 91297560) has the molecular formula C14H26S2 and a molecular weight of 258.50 g/mol. Its IUPAC name is 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane
PubChem CID91297560
Molecular FormulaC14H26S2
Molecular Weight258.50 g/mol
Exact Mass258.15
IUPAC Name2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane
SMILESCC(C)=CCC[C@H](C)CCC1SCCCS1
InChIInChI=1S/C14H26S2/c1-12(2)6-4-7-13(3)8-9-14-15-10-5-11-16-14/h6,13-14H,4-5,7-11H2,1-3H3/t13-/m0/s1
InChIKeyORPAVZBZIJVRLJ-ZDUSSCGKSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
1-methyl-4-[(5E)-6-methyl-7,7-bis(methylsulfanyl)hepta-1,5-dien-2-yl]cyclohexene
CID 12453920
5,9-Dimethyldeca-1,8-dien-3-ylsulfanyl(methylsulfanyl)methanone
CID 12578595
7,9,9-Trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 12616889
6-Methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 12669525
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
2-Methyl-2-(4-methylpent-3-enyl)-1,3-dithiane
CID 21772660
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane?
The IUPAC name of 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane (CID 91297560) is 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane?
The canonical SMILES for 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane is CC(C)=CCC[C@H](C)CCC1SCCCS1.
What is the InChIKey of 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane?
The InChIKey is ORPAVZBZIJVRLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26S2/c1-12(2)6-4-7-13(3)8-9-14-15-10-5-11-16-14/h6,13-14H,4-5,7-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane?
2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane has a molecular weight of 258.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3,7-dimethyloct-6-enyl]-1,3-dithiane is sourced from PubChem (CID 91297560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).