2-hept-6-enylsulfanylethanol

C9H18OS — CID 107007967

IUPAC2-hept-6-enylsulfanylethanol
SMILESC=CCCCCCSCCO
InChIInChI=1S/C9H18OS/c1-2-3-4-5-6-8-11-9-7-10/h2,10H,1,3-9H2
InChIKeyAEZNNXUGXCBVPO-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.46
Rot. Bonds8

About 2-hept-6-enylsulfanylethanol

2-hept-6-enylsulfanylethanol (PubChem CID 107007967) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-hept-6-enylsulfanylethanol.

Molecular Properties

Compound Name2-hept-6-enylsulfanylethanol
PubChem CID107007967
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-hept-6-enylsulfanylethanol
SMILESC=CCCCCCSCCO
InChIInChI=1S/C9H18OS/c1-2-3-4-5-6-8-11-9-7-10/h2,10H,1,3-9H2
InChIKeyAEZNNXUGXCBVPO-UHFFFAOYSA-N
XLogP2.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hept-6-enylsulfanylethanol?
The IUPAC name of 2-hept-6-enylsulfanylethanol (CID 107007967) is 2-hept-6-enylsulfanylethanol.
What is the SMILES notation for 2-hept-6-enylsulfanylethanol?
The canonical SMILES for 2-hept-6-enylsulfanylethanol is C=CCCCCCSCCO.
What is the InChIKey of 2-hept-6-enylsulfanylethanol?
The InChIKey is AEZNNXUGXCBVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-2-3-4-5-6-8-11-9-7-10/h2,10H,1,3-9H2.
What are the key properties of 2-hept-6-enylsulfanylethanol?
2-hept-6-enylsulfanylethanol has a molecular weight of 174.31 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-enylsulfanylethanol is sourced from PubChem (CID 107007967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).