2-methylsulfanylhexa-2,4-diene

C7H12S — CID 72602617

IUPAC2-methylsulfanylhexa-2,4-diene
SMILESCC=CC=C(C)SC
InChIInChI=1S/C7H12S/c1-4-5-6-7(2)8-3/h4-6H,1-3H3
InChIKeyIDQFLPGNZHZQND-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.83
Rot. Bonds2

About 2-methylsulfanylhexa-2,4-diene

2-methylsulfanylhexa-2,4-diene (PubChem CID 72602617) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 2-methylsulfanylhexa-2,4-diene.

Molecular Properties

Compound Name2-methylsulfanylhexa-2,4-diene
PubChem CID72602617
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name2-methylsulfanylhexa-2,4-diene
SMILESCC=CC=C(C)SC
InChIInChI=1S/C7H12S/c1-4-5-6-7(2)8-3/h4-6H,1-3H3
InChIKeyIDQFLPGNZHZQND-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,7-Dihydrothiepine
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trans-1-(Methylthio)-2-butene
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CID 15057926
(3E,5E,7Z)-7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
CID 101416374
7-Methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
CID 162977268
Lithium, [2-(methylthio)phenyl]-
CID 11789236
1,3-Butadiene, 1-(ethylthio)-
CID 5367926
1,3-Butadiene, 1-[(1-methylethyl)thio]-, (E)-
CID 5367963
Methyl crotyl sulfide
CID 138110
4-(Methylthio)phenylmagnesium chloride
CID 10932079
Lithium methylsulfanylbenzene
CID 11815874

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylhexa-2,4-diene?
The IUPAC name of 2-methylsulfanylhexa-2,4-diene (CID 72602617) is 2-methylsulfanylhexa-2,4-diene.
What is the SMILES notation for 2-methylsulfanylhexa-2,4-diene?
The canonical SMILES for 2-methylsulfanylhexa-2,4-diene is CC=CC=C(C)SC.
What is the InChIKey of 2-methylsulfanylhexa-2,4-diene?
The InChIKey is IDQFLPGNZHZQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-5-6-7(2)8-3/h4-6H,1-3H3.
What are the key properties of 2-methylsulfanylhexa-2,4-diene?
2-methylsulfanylhexa-2,4-diene has a molecular weight of 128.24 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylhexa-2,4-diene is sourced from PubChem (CID 72602617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).