(4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane

C10H18OS — CID 123297929

IUPAC(4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane
SMILESCOC1=CC=C(S(C)(C)C)CC1
InChIInChI=1S/C10H18OS/c1-11-9-5-7-10(8-6-9)12(2,3)4/h5,7H,6,8H2,1-4H3
InChIKeyYTJYPPYEPBLQLW-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.89
Rot. Bonds2

About (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane

(4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane (PubChem CID 123297929) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name(4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane
PubChem CID123297929
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane
SMILESCOC1=CC=C(S(C)(C)C)CC1
InChIInChI=1S/C10H18OS/c1-11-9-5-7-10(8-6-9)12(2,3)4/h5,7H,6,8H2,1-4H3
InChIKeyYTJYPPYEPBLQLW-UHFFFAOYSA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methylsulfanyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 142053021
1-Methoxy-4-methylsulfonylcyclohexa-1,3-diene
CID 89073529
1,4-Dimethoxy-5-methyl-6-prop-1-en-2-ylsulfanylcyclohexa-1,3-diene
CID 89881243
(4-Butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123600663
1-Methoxy-3-methylsulfanylcyclohexa-1,3-diene
CID 130240034
2-[(Z)-5-methoxyhex-4-enyl]-6-methyl-4H-thiopyran
CID 135215677
2-Hexylsulfanyl-1-methoxycyclohexa-1,3-diene
CID 138723631
4-Methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene
CID 142053211
Methoxymethane;1-methylsulfanylcyclohexa-1,3-diene
CID 142206690
Cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium
CID 143759528
(4-Methoxycyclohexa-1,3-dien-1-yl) thiocyanate
CID 143939759
Ethane;2-methoxycyclohexa-1,5-diene-1-thiol
CID 144866827

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane?
The IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane (CID 123297929) is (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane.
What is the SMILES notation for (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane?
The canonical SMILES for (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane is COC1=CC=C(S(C)(C)C)CC1.
What is the InChIKey of (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane?
The InChIKey is YTJYPPYEPBLQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-11-9-5-7-10(8-6-9)12(2,3)4/h5,7H,6,8H2,1-4H3.
What are the key properties of (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane?
(4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane has a molecular weight of 186.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane is sourced from PubChem (CID 123297929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).