(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol

C10H16OS — CID 12577049

IUPAC(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol
SMILESCCS/C=C/C#CC(C)(O)CC
InChIInChI=1S/C10H16OS/c1-4-10(3,11)8-6-7-9-12-5-2/h7,9,11H,4-5H2,1-3H3/b9-7+
InChIKeyLGJRNHFWTFHALO-VQHVLOKHSA-N
MW184.30 g/mol
LogP2.42
Rot. Bonds3

About (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol

(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol (PubChem CID 12577049) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol.

Molecular Properties

Compound Name(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol
PubChem CID12577049
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol
SMILESCCS/C=C/C#CC(C)(O)CC
InChIInChI=1S/C10H16OS/c1-4-10(3,11)8-6-7-9-12-5-2/h7,9,11H,4-5H2,1-3H3/b9-7+
InChIKeyLGJRNHFWTFHALO-VQHVLOKHSA-N
XLogP2.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6,6-trimethylhept-4-yn-3-ol
CID 59856304
(4R)-4-methylhex-2-yne-1,4-diol
CID 98399513
[(E)-2-methyl-6-propylsulfanylhex-5-en-3-yn-2-yl] acetate
CID 12590176
2,6-dimethyloct-4-yne-2,6-diol
CID 71333785
(3R)-3-methyl-1-trimethylsilylpent-1-yn-3-ol
CID 12630624
(Z)-1-ethylsulfanylbut-1-ene
CID 5463148
3-methylnon-4-yn-3-ol
CID 71352867
6-methyloct-4-yne-1,6-diol
CID 71443572
3-methyldodeca-4,6-diyn-3-ol
CID 134993954
5-methylnon-1-en-3-yn-5-ol
CID 13206978
(Z)-2,9-dihydroperoxy-2,9-dimethyldec-5-en-3,7-diyne
CID 10176888
3-ethylpenta-1,4-dien-3-ol
CID 131852756

Frequently Asked Questions

What is the IUPAC name of (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol?
The IUPAC name of (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol (CID 12577049) is (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol.
What is the SMILES notation for (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol?
The canonical SMILES for (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol is CCS/C=C/C#CC(C)(O)CC.
What is the InChIKey of (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol?
The InChIKey is LGJRNHFWTFHALO-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H16OS/c1-4-10(3,11)8-6-7-9-12-5-2/h7,9,11H,4-5H2,1-3H3/b9-7+.
What are the key properties of (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol?
(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol has a molecular weight of 184.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol is sourced from PubChem (CID 12577049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).