ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene

C21H46S — CID 144507729

IUPACethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene
SMILESC=C(C)S/C(=C\C)CC.CC.CCCCC.CCCCCC
InChIInChI=1S/C8H14S.C6H14.C5H12.C2H6/c1-5-8(6-2)9-7(3)4;1-3-5-6-4-2;1-3-5-4-2;1-2/h5H,3,6H2,1-2,4H3;3-6H2,1-2H3;3-5H2,1-2H3;1-2H3/b8-5-;;;
InChIKeyKFHFRECHMWUODB-BTVBEFJJSA-N
MW330.67 g/mol
LogP9.38
Rot. Bonds8

About ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene

ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene (PubChem CID 144507729) has the molecular formula C21H46S and a molecular weight of 330.67 g/mol. Its IUPAC name is ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene.

Molecular Properties

Compound Nameethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene
PubChem CID144507729
Molecular FormulaC21H46S
Molecular Weight330.67 g/mol
Exact Mass330.33
IUPAC Nameethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene
SMILESC=C(C)S/C(=C\C)CC.CC.CCCCC.CCCCCC
InChIInChI=1S/C8H14S.C6H14.C5H12.C2H6/c1-5-8(6-2)9-7(3)4;1-3-5-6-4-2;1-3-5-4-2;1-2/h5H,3,6H2,1-2,4H3;3-6H2,1-2H3;3-5H2,1-2H3;1-2H3/b8-5-;;;
InChIKeyKFHFRECHMWUODB-BTVBEFJJSA-N
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.67
LogP ≤ 59.38
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

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(Z)-5,5-dimethyl-3-prop-1-en-2-ylsulfanyloct-2-ene
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ethane;hexane;2-methylprop-1-ene;propane
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(E)-4-methylideneundec-2-ene
CID 13425645
ethane;prop-1-ene;undecane
CID 171541850
ethane;2-methylhept-1-ene
CID 143682307
ethane;1-prop-1-en-2-ylsulfanylpropane
CID 171074458
ethane;methanol;bis(pentane)
CID 142307969
ethane;heptane;pentane
CID 142269041
1-prop-1-en-2-ylsulfanylbutane
CID 88558402

Frequently Asked Questions

What is the IUPAC name of ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene?
The IUPAC name of ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene (CID 144507729) is ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene.
What is the SMILES notation for ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene?
The canonical SMILES for ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene is C=C(C)S/C(=C\C)CC.CC.CCCCC.CCCCCC.
What is the InChIKey of ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene?
The InChIKey is KFHFRECHMWUODB-BTVBEFJJSA-N. The full InChI is InChI=1S/C8H14S.C6H14.C5H12.C2H6/c1-5-8(6-2)9-7(3)4;1-3-5-6-4-2;1-3-5-4-2;1-2/h5H,3,6H2,1-2,4H3;3-6H2,1-2H3;3-5H2,1-2H3;1-2H3/b8-5-;;;.
What are the key properties of ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene?
ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene has a molecular weight of 330.67 g/mol, XLogP of 9.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexane;pentane;(Z)-3-prop-1-en-2-ylsulfanylpent-2-ene is sourced from PubChem (CID 144507729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).