but-1-ene;4,4-dimethylthiane

C11H22S — CID 158951789

IUPACbut-1-ene;4,4-dimethylthiane
SMILESC=CCC.CC1(C)CCSCC1
InChIInChI=1S/C7H14S.C4H8/c1-7(2)3-5-8-6-4-7;1-3-4-2/h3-6H2,1-2H3;3H,1,4H2,2H3
InChIKeyJLNDSILETNLCOW-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.12
Rot. Bonds1

About but-1-ene;4,4-dimethylthiane

but-1-ene;4,4-dimethylthiane (PubChem CID 158951789) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is but-1-ene;4,4-dimethylthiane.

Molecular Properties

Compound Namebut-1-ene;4,4-dimethylthiane
PubChem CID158951789
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Namebut-1-ene;4,4-dimethylthiane
SMILESC=CCC.CC1(C)CCSCC1
InChIInChI=1S/C7H14S.C4H8/c1-7(2)3-5-8-6-4-7;1-3-4-2/h3-6H2,1-2H3;3H,1,4H2,2H3
InChIKeyJLNDSILETNLCOW-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 12077018
3,3-Dimethyl-4-[(propan-2-yl)sulfanyl]hexa-1,5-diene
CID 13263818
3-(4,4-Dimethylpent-1-en-3-ylsulfanyl)-4,4-dimethylpent-1-ene
CID 19043507
3-(3,3-Dimethylbutan-2-ylsulfanyl)-4,4-dimethylpent-1-ene
CID 57660039
3,3-Di(propan-2-yl)-2,4-dihydrothiopyran
CID 58055924
4-tert-butyl-3,4-dihydro-2H-thiopyran
CID 58408014
3-Methyl-3-propan-2-yl-2,4-dihydrothiopyran
CID 68060335
2-ethyl-2-[[(1E)-penta-1,4-dienyl]sulfanylmethyl]butane-1-thiol
CID 88357188
4-(Tert-butylsulfanylmethyl)-4-methylhex-1-ene
CID 88878088
4-(Tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene
CID 88878107
3,3-Dimethyl-2-pent-1-en-3-ylsulfanylpentane
CID 89195439
2,2-Dimethyl-3-pent-1-en-3-ylsulfanylbutane
CID 89195440

Frequently Asked Questions

What is the IUPAC name of but-1-ene;4,4-dimethylthiane?
The IUPAC name of but-1-ene;4,4-dimethylthiane (CID 158951789) is but-1-ene;4,4-dimethylthiane.
What is the SMILES notation for but-1-ene;4,4-dimethylthiane?
The canonical SMILES for but-1-ene;4,4-dimethylthiane is C=CCC.CC1(C)CCSCC1.
What is the InChIKey of but-1-ene;4,4-dimethylthiane?
The InChIKey is JLNDSILETNLCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S.C4H8/c1-7(2)3-5-8-6-4-7;1-3-4-2/h3-6H2,1-2H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;4,4-dimethylthiane?
but-1-ene;4,4-dimethylthiane has a molecular weight of 186.36 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;4,4-dimethylthiane is sourced from PubChem (CID 158951789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).