1-phenylsulfanylundecan-2-ol

C17H28OS — CID 65142065

IUPAC1-phenylsulfanylundecan-2-ol
SMILESCCCCCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C17H28OS/c1-2-3-4-5-6-7-9-12-16(18)15-19-17-13-10-8-11-14-17/h8,10-11,13-14,16,18H,2-7,9,12,15H2,1H3
InChIKeyXEHFIQOEWIEIJJ-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.28
Rot. Bonds11

About 1-phenylsulfanylundecan-2-ol

1-phenylsulfanylundecan-2-ol (PubChem CID 65142065) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-phenylsulfanylundecan-2-ol.

Molecular Properties

Compound Name1-phenylsulfanylundecan-2-ol
PubChem CID65142065
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name1-phenylsulfanylundecan-2-ol
SMILESCCCCCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C17H28OS/c1-2-3-4-5-6-7-9-12-16(18)15-19-17-13-10-8-11-14-17/h8,10-11,13-14,16,18H,2-7,9,12,15H2,1H3
InChIKeyXEHFIQOEWIEIJJ-UHFFFAOYSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
CID 11232092
1-(4-bromophenyl)sulfanylundecan-2-ol
CID 66054287
(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 102244246
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
1-(2-bromophenyl)sulfanylheptan-2-ol
CID 66144629
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1,1-diphenyltetradecan-3-ol
CID 102298194
2-nitrooctylsulfanylbenzene
CID 54262979
(1R)-1-phenyloctan-1-ol
CID 12794259
1-phenylsulfanylheptan-2-ylhydrazine
CID 105228217
(1R,5S)-1-phenyldecane-1,5-diol
CID 10879541

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylundecan-2-ol?
The IUPAC name of 1-phenylsulfanylundecan-2-ol (CID 65142065) is 1-phenylsulfanylundecan-2-ol.
What is the SMILES notation for 1-phenylsulfanylundecan-2-ol?
The canonical SMILES for 1-phenylsulfanylundecan-2-ol is CCCCCCCCCC(O)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanylundecan-2-ol?
The InChIKey is XEHFIQOEWIEIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-2-3-4-5-6-7-9-12-16(18)15-19-17-13-10-8-11-14-17/h8,10-11,13-14,16,18H,2-7,9,12,15H2,1H3.
What are the key properties of 1-phenylsulfanylundecan-2-ol?
1-phenylsulfanylundecan-2-ol has a molecular weight of 280.48 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylundecan-2-ol is sourced from PubChem (CID 65142065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).