2-heptadec-16-ynylsulfanylethanol

C19H36OS — CID 170689178

IUPAC2-heptadec-16-ynylsulfanylethanol
SMILESC#CCCCCCCCCCCCCCCCSCCO
InChIInChI=1S/C19H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20/h1,20H,3-19H2
InChIKeyBEBDYWWMFLVCLT-UHFFFAOYSA-N
MW312.56 g/mol
LogP5.81
Rot. Bonds17

About 2-heptadec-16-ynylsulfanylethanol

2-heptadec-16-ynylsulfanylethanol (PubChem CID 170689178) has the molecular formula C19H36OS and a molecular weight of 312.56 g/mol. Its IUPAC name is 2-heptadec-16-ynylsulfanylethanol.

Molecular Properties

Compound Name2-heptadec-16-ynylsulfanylethanol
PubChem CID170689178
Molecular FormulaC19H36OS
Molecular Weight312.56 g/mol
Exact Mass312.25
IUPAC Name2-heptadec-16-ynylsulfanylethanol
SMILESC#CCCCCCCCCCCCCCCCSCCO
InChIInChI=1S/C19H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20/h1,20H,3-19H2
InChIKeyBEBDYWWMFLVCLT-UHFFFAOYSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptadec-16-ynylsulfanylethanol?
The IUPAC name of 2-heptadec-16-ynylsulfanylethanol (CID 170689178) is 2-heptadec-16-ynylsulfanylethanol.
What is the SMILES notation for 2-heptadec-16-ynylsulfanylethanol?
The canonical SMILES for 2-heptadec-16-ynylsulfanylethanol is C#CCCCCCCCCCCCCCCCSCCO.
What is the InChIKey of 2-heptadec-16-ynylsulfanylethanol?
The InChIKey is BEBDYWWMFLVCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20/h1,20H,3-19H2.
What are the key properties of 2-heptadec-16-ynylsulfanylethanol?
2-heptadec-16-ynylsulfanylethanol has a molecular weight of 312.56 g/mol, XLogP of 5.81, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadec-16-ynylsulfanylethanol is sourced from PubChem (CID 170689178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).