(E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol

C10H16O2S — CID 23272365

IUPAC(E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol
SMILESCCS/C(=C/C#CCO)C(C)(C)O
InChIInChI=1S/C10H16O2S/c1-4-13-9(10(2,3)12)7-5-6-8-11/h7,11-12H,4,8H2,1-3H3/b9-7+
InChIKeyQQRNZVJJZWSJQS-VQHVLOKHSA-N
MW200.30 g/mol
LogP1.39
Rot. Bonds3

About (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol

(E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol (PubChem CID 23272365) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol.

Molecular Properties

Compound Name(E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol
PubChem CID23272365
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name(E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol
SMILESCCS/C(=C/C#CCO)C(C)(C)O
InChIInChI=1S/C10H16O2S/c1-4-13-9(10(2,3)12)7-5-6-8-11/h7,11-12H,4,8H2,1-3H3/b9-7+
InChIKeyQQRNZVJJZWSJQS-VQHVLOKHSA-N
XLogP1.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-propylsulfanylhex-2-en-4-yne-1,6-diol
CID 12601009
(Z)-oct-4-en-2,6-diyne-1,8-diol
CID 10844431
(Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol
CID 12882488
(Z)-2-ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 145166543
hept-4-en-2-yn-1-ol
CID 54212418
(4R)-4-methylhex-2-yne-1,4-diol
CID 98399513
(Z)-4-(hydroxymethyl)oct-4-en-2,6-diyne-1,8-diol
CID 102130046
(E)-hex-4-en-2-yn-1-ol
CID 10996965
3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile
CID 10352679
4,5-dimethylhept-2-yne-1,4,5-triol
CID 130125908
4-methylhept-2-yne-1,4-diol
CID 14416471
2-methylpent-3-yne-1,2,5-triol
CID 71361893

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol?
The IUPAC name of (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol (CID 23272365) is (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol.
What is the SMILES notation for (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol?
The canonical SMILES for (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol is CCS/C(=C/C#CCO)C(C)(C)O.
What is the InChIKey of (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol?
The InChIKey is QQRNZVJJZWSJQS-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-13-9(10(2,3)12)7-5-6-8-11/h7,11-12H,4,8H2,1-3H3/b9-7+.
What are the key properties of (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol?
(E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol has a molecular weight of 200.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol is sourced from PubChem (CID 23272365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).