(E)-1-tert-butylsulfanyl-3-methoxybut-1-ene

C9H18OS — CID 13183462

IUPAC(E)-1-tert-butylsulfanyl-3-methoxybut-1-ene
SMILESCOC(C)/C=C/SC(C)(C)C
InChIInChI=1S/C9H18OS/c1-8(10-5)6-7-11-9(2,3)4/h6-8H,1-5H3/b7-6+
InChIKeyBXCWMSIFKBJQBN-VOTSOKGWSA-N
MW174.31 g/mol
LogP3.07
Rot. Bonds3

About (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene

(E)-1-tert-butylsulfanyl-3-methoxybut-1-ene (PubChem CID 13183462) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene.

Molecular Properties

Compound Name(E)-1-tert-butylsulfanyl-3-methoxybut-1-ene
PubChem CID13183462
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name(E)-1-tert-butylsulfanyl-3-methoxybut-1-ene
SMILESCOC(C)/C=C/SC(C)(C)C
InChIInChI=1S/C9H18OS/c1-8(10-5)6-7-11-9(2,3)4/h6-8H,1-5H3/b7-6+
InChIKeyBXCWMSIFKBJQBN-VOTSOKGWSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-3,4-dihydro-2H-thiopyran
CID 20213450
(4S)-4-methoxy-3,4-dihydro-2H-thiopyran
CID 22846029
3-Methoxy-2-methyl-2,3-dihydrothiophene
CID 69930943
1,3-Bis(methylsulfanyl)-2-prop-2-enoxypropane
CID 85767605
4-Ethylsulfanyl-3-(1-ethylsulfanylbut-3-en-2-yloxy)but-1-ene
CID 87255384
3-Ethoxy-4-(2-ethoxybut-3-enylsulfanyl)but-1-ene
CID 87899821
3-Methoxy-2,3-dihydrothiophene
CID 89093409
(Z)-3-butoxy-1-ethylsulfanylbut-1-ene;ethane
CID 142987486
(2S)-2-[[(2R)-but-3-en-2-yl]oxymethyl]thiirane
CID 10374572
3-(3-Tert-butylsulfanylprop-2-ynoxy)but-1-ene
CID 11356081
2-[(Z)-3-methoxyprop-1-enyl]sulfanyl-2-methylpropane
CID 13183453
(Z)-1-tert-butylsulfanyl-3-methoxybut-1-ene
CID 13183463

Frequently Asked Questions

What is the IUPAC name of (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene?
The IUPAC name of (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene (CID 13183462) is (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene.
What is the SMILES notation for (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene?
The canonical SMILES for (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene is COC(C)/C=C/SC(C)(C)C.
What is the InChIKey of (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene?
The InChIKey is BXCWMSIFKBJQBN-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H18OS/c1-8(10-5)6-7-11-9(2,3)4/h6-8H,1-5H3/b7-6+.
What are the key properties of (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene?
(E)-1-tert-butylsulfanyl-3-methoxybut-1-ene has a molecular weight of 174.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-tert-butylsulfanyl-3-methoxybut-1-ene is sourced from PubChem (CID 13183462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).