benzoic acid;2-phenylsulfanylethanol

C15H16O3S — CID 71357973

IUPACbenzoic acid;2-phenylsulfanylethanol
SMILESO=C(O)c1ccccc1.OCCSc1ccccc1
InChIInChI=1S/C8H10OS.C7H6O2/c9-6-7-10-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h1-5,9H,6-7H2;1-5H,(H,8,9)
InChIKeyQAGJPYGOCZVCFR-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.16
Rot. Bonds4

About benzoic acid;2-phenylsulfanylethanol

benzoic acid;2-phenylsulfanylethanol (PubChem CID 71357973) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is benzoic acid;2-phenylsulfanylethanol.

Molecular Properties

Compound Namebenzoic acid;2-phenylsulfanylethanol
PubChem CID71357973
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Namebenzoic acid;2-phenylsulfanylethanol
SMILESO=C(O)c1ccccc1.OCCSc1ccccc1
InChIInChI=1S/C8H10OS.C7H6O2/c9-6-7-10-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h1-5,9H,6-7H2;1-5H,(H,8,9)
InChIKeyQAGJPYGOCZVCFR-UHFFFAOYSA-N
XLogP3.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylsulfanylethanol;prop-2-enoic acid
CID 175060305
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol
CID 71334944
acetic acid;benzoic acid;ethane-1,2-diol
CID 68854704
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;2-chloroethanol
CID 86108582
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
benzoic acid;formonitrile
CID 68717416
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-phenylsulfanylethanol?
The IUPAC name of benzoic acid;2-phenylsulfanylethanol (CID 71357973) is benzoic acid;2-phenylsulfanylethanol.
What is the SMILES notation for benzoic acid;2-phenylsulfanylethanol?
The canonical SMILES for benzoic acid;2-phenylsulfanylethanol is O=C(O)c1ccccc1.OCCSc1ccccc1.
What is the InChIKey of benzoic acid;2-phenylsulfanylethanol?
The InChIKey is QAGJPYGOCZVCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS.C7H6O2/c9-6-7-10-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h1-5,9H,6-7H2;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-phenylsulfanylethanol?
benzoic acid;2-phenylsulfanylethanol has a molecular weight of 276.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-phenylsulfanylethanol is sourced from PubChem (CID 71357973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).