1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol

C15H28OS — CID 143267710

IUPAC1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol
SMILESC=C/C(=C\C)CSCCCC(O)CCC(C)C
InChIInChI=1S/C15H28OS/c1-5-14(6-2)12-17-11-7-8-15(16)10-9-13(3)4/h5-6,13,15-16H,1,7-12H2,2-4H3/b14-6+
InChIKeyXMHUQZFWAHLNBB-MKMNVTDBSA-N
MW256.45 g/mol
LogP4.43
Rot. Bonds10

About 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol

1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol (PubChem CID 143267710) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol.

Molecular Properties

Compound Name1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol
PubChem CID143267710
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC Name1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol
SMILESC=C/C(=C\C)CSCCCC(O)CCC(C)C
InChIInChI=1S/C15H28OS/c1-5-14(6-2)12-17-11-7-8-15(16)10-9-13(3)4/h5-6,13,15-16H,1,7-12H2,2-4H3/b14-6+
InChIKeyXMHUQZFWAHLNBB-MKMNVTDBSA-N
XLogP4.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2,5-dimethylthian-3-yl]hex-5-en-1-ol
CID 69956042
1-(5-Methylthian-3-yl)hex-5-en-1-ol
CID 69957425
1-(2,3-Dihydrothiophen-2-yl)-5-methylhexan-3-ol
CID 71013581
(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163590
1-(5,6-Dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163659
1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol
CID 143267601
5-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpentan-2-ol
CID 143267705
ethene;1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol
CID 143267709
ethene;5-[(E)-2-ethenylbut-2-enyl]sulfanylpentan-2-ol
CID 143267769
5-[(E)-2-ethenylbut-2-enyl]sulfanylpentan-2-ol
CID 143267770

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol?
The IUPAC name of 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol (CID 143267710) is 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol.
What is the SMILES notation for 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol?
The canonical SMILES for 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol is C=C/C(=C\C)CSCCCC(O)CCC(C)C.
What is the InChIKey of 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol?
The InChIKey is XMHUQZFWAHLNBB-MKMNVTDBSA-N. The full InChI is InChI=1S/C15H28OS/c1-5-14(6-2)12-17-11-7-8-15(16)10-9-13(3)4/h5-6,13,15-16H,1,7-12H2,2-4H3/b14-6+.
What are the key properties of 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol?
1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol has a molecular weight of 256.45 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-ethenylbut-2-enyl]sulfanyl-7-methyloctan-4-ol is sourced from PubChem (CID 143267710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).