2-(6-methylhept-5-en-2-yl)-1,3-dithiane

C12H22S2 — CID 71359366

IUPAC2-(6-methylhept-5-en-2-yl)-1,3-dithiane
SMILESCC(C)=CCCC(C)C1SCCCS1
InChIInChI=1S/C12H22S2/c1-10(2)6-4-7-11(3)12-13-8-5-9-14-12/h6,11-12H,4-5,7-9H2,1-3H3
InChIKeyPVRYQEDKEOMBNQ-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.57
Rot. Bonds4

About 2-(6-methylhept-5-en-2-yl)-1,3-dithiane

2-(6-methylhept-5-en-2-yl)-1,3-dithiane (PubChem CID 71359366) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2-(6-methylhept-5-en-2-yl)-1,3-dithiane.

Molecular Properties

Compound Name2-(6-methylhept-5-en-2-yl)-1,3-dithiane
PubChem CID71359366
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2-(6-methylhept-5-en-2-yl)-1,3-dithiane
SMILESCC(C)=CCCC(C)C1SCCCS1
InChIInChI=1S/C12H22S2/c1-10(2)6-4-7-11(3)12-13-8-5-9-14-12/h6,11-12H,4-5,7-9H2,1-3H3
InChIKeyPVRYQEDKEOMBNQ-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.57
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

2-(4-Methylpent-3-enyl)-1,3-dithiane
CID 15059664
6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
(4S)-2-(fluoromethyl)-4-methyl-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 163447135
2H-Thiopyran, 3,6-dihydro-2,2,4-trimethyl-
CID 12282559
6-Methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 12669525
3,6-Dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 12669527
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
2-[(E)-hex-4-enyl]-1,3-dithiane
CID 14783961
2-Methyl-2-(4-methylpent-3-enyl)-1,3-dithiane
CID 21772660
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
CID 86241907
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dithiane
CID 92036263

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylhept-5-en-2-yl)-1,3-dithiane?
The IUPAC name of 2-(6-methylhept-5-en-2-yl)-1,3-dithiane (CID 71359366) is 2-(6-methylhept-5-en-2-yl)-1,3-dithiane.
What is the SMILES notation for 2-(6-methylhept-5-en-2-yl)-1,3-dithiane?
The canonical SMILES for 2-(6-methylhept-5-en-2-yl)-1,3-dithiane is CC(C)=CCCC(C)C1SCCCS1.
What is the InChIKey of 2-(6-methylhept-5-en-2-yl)-1,3-dithiane?
The InChIKey is PVRYQEDKEOMBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-10(2)6-4-7-11(3)12-13-8-5-9-14-12/h6,11-12H,4-5,7-9H2,1-3H3.
What are the key properties of 2-(6-methylhept-5-en-2-yl)-1,3-dithiane?
2-(6-methylhept-5-en-2-yl)-1,3-dithiane has a molecular weight of 230.44 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylhept-5-en-2-yl)-1,3-dithiane is sourced from PubChem (CID 71359366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).