2-phenylundec-2-ene-1-thiol

C17H26S — CID 175069404

IUPAC2-phenylundec-2-ene-1-thiol
SMILESCCCCCCCCC=C(CS)c1ccccc1
InChIInChI=1S/C17H26S/c1-2-3-4-5-6-7-9-14-17(15-18)16-12-10-8-11-13-16/h8,10-14,18H,2-7,9,15H2,1H3
InChIKeyKDDPEGDZEZSJFQ-UHFFFAOYSA-N
MW262.46 g/mol
LogP5.75
Rot. Bonds9

About 2-phenylundec-2-ene-1-thiol

2-phenylundec-2-ene-1-thiol (PubChem CID 175069404) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is 2-phenylundec-2-ene-1-thiol.

Molecular Properties

Compound Name2-phenylundec-2-ene-1-thiol
PubChem CID175069404
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name2-phenylundec-2-ene-1-thiol
SMILESCCCCCCCCC=C(CS)c1ccccc1
InChIInChI=1S/C17H26S/c1-2-3-4-5-6-7-9-14-17(15-18)16-12-10-8-11-13-16/h8,10-14,18H,2-7,9,15H2,1H3
InChIKeyKDDPEGDZEZSJFQ-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;1-phenyltetradec-1-enylbenzene
CID 173018182
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
[(Z)-1-phenylsulfanylundec-1-enyl]benzene
CID 134932780
1-sulfanyltetradec-1-en-1-ol
CID 175360116
2-methylidene-3-phenylpentadec-3-enoic acid
CID 173433736
2-fluoro-1-phenyloct-2-en-1-one
CID 71437932
[(Z)-1-phenylhept-1-enyl]sulfanylbenzene
CID 10924031
[(Z)-non-3-en-4-yl]benzene
CID 101008148
1-[(E)-1-phenyloct-1-enyl]cyclohexan-1-ol
CID 14571870
[(Z)-1-methylsulfanylhept-1-en-2-yl]benzene
CID 11672996
methyl (E)-2-phenyloct-2-enoate
CID 13480316
methyl (Z)-2-phenyloct-2-enoate
CID 13480315

Frequently Asked Questions

What is the IUPAC name of 2-phenylundec-2-ene-1-thiol?
The IUPAC name of 2-phenylundec-2-ene-1-thiol (CID 175069404) is 2-phenylundec-2-ene-1-thiol.
What is the SMILES notation for 2-phenylundec-2-ene-1-thiol?
The canonical SMILES for 2-phenylundec-2-ene-1-thiol is CCCCCCCCC=C(CS)c1ccccc1.
What is the InChIKey of 2-phenylundec-2-ene-1-thiol?
The InChIKey is KDDPEGDZEZSJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S/c1-2-3-4-5-6-7-9-14-17(15-18)16-12-10-8-11-13-16/h8,10-14,18H,2-7,9,15H2,1H3.
What are the key properties of 2-phenylundec-2-ene-1-thiol?
2-phenylundec-2-ene-1-thiol has a molecular weight of 262.46 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylundec-2-ene-1-thiol is sourced from PubChem (CID 175069404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).