(4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane

C15H28OS — CID 123600663

IUPAC(4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane
SMILESCCCCOC1=C(C)C=C(S(C)(C)C)CC1C
InChIInChI=1S/C15H28OS/c1-7-8-9-16-15-12(2)10-14(11-13(15)3)17(4,5)6/h10,13H,7-9,11H2,1-6H3
InChIKeyNVZHXMSIVQBXEE-UHFFFAOYSA-N
MW256.45 g/mol
LogP4.69
Rot. Bonds5

About (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane

(4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane (PubChem CID 123600663) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name(4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane
PubChem CID123600663
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC Name(4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane
SMILESCCCCOC1=C(C)C=C(S(C)(C)C)CC1C
InChIInChI=1S/C15H28OS/c1-7-8-9-16-15-12(2)10-14(11-13(15)3)17(4,5)6/h10,13H,7-9,11H2,1-6H3
InChIKeyNVZHXMSIVQBXEE-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dimethoxy-5-methyl-6-prop-1-en-2-ylsulfanylcyclohexa-1,3-diene
CID 89881243
(4-Methoxycyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123297929
5-(1-Butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
CID 123377328
6-(2-Methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene
CID 123844505
2-Cyclohexa-1,3-dien-1-yloxy-3-methyl-2,3-dihydrothiophene
CID 141777529
4-Methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene
CID 142053211
2-(5-Methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine
CID 142184127
(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol
CID 144599318
2-[(2-Methyl-6-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]thiirane
CID 153659080
1-Cyclobutyloxy-4-methylsulfanylcyclohexa-1,3-diene
CID 167006331
Ethane;3-ethyl-4-methylsulfanyl-7-propan-2-yl-2,6-dihydrochromen-6-ide;vanadium
CID 176920152

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane?
The IUPAC name of (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane (CID 123600663) is (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane.
What is the SMILES notation for (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane?
The canonical SMILES for (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane is CCCCOC1=C(C)C=C(S(C)(C)C)CC1C.
What is the InChIKey of (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane?
The InChIKey is NVZHXMSIVQBXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS/c1-7-8-9-16-15-12(2)10-14(11-13(15)3)17(4,5)6/h10,13H,7-9,11H2,1-6H3.
What are the key properties of (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane?
(4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane has a molecular weight of 256.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-λ4-sulfane is sourced from PubChem (CID 123600663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).