4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride

C15H17ClOS — CID 173351855

IUPAC4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride
SMILESCl.Oc1ccc(C(CS)Cc2ccccc2)cc1
InChIInChI=1S/C15H16OS.ClH/c16-15-8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12;/h1-9,14,16-17H,10-11H2;1H
InChIKeyNXRVPTMUYUPTQT-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.07
Rot. Bonds4

About 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride

4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride (PubChem CID 173351855) has the molecular formula C15H17ClOS and a molecular weight of 280.82 g/mol. Its IUPAC name is 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride.

Molecular Properties

Compound Name4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride
PubChem CID173351855
Molecular FormulaC15H17ClOS
Molecular Weight280.82 g/mol
Exact Mass280.07
IUPAC Name4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride
SMILESCl.Oc1ccc(C(CS)Cc2ccccc2)cc1
InChIInChI=1S/C15H16OS.ClH/c16-15-8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12;/h1-9,14,16-17H,10-11H2;1H
InChIKeyNXRVPTMUYUPTQT-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hydroxyphenyl)-2,4-diphenylbutyl]phenol
CID 168874199
4-(1-chloro-2-phenylethyl)phenol;sulfane
CID 67803217
4-(4-hydroxyphenyl)-3-phenylbutanoic acid
CID 18772164
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
4-[2-(4-hydroxyphenyl)hex-5-enyl]phenol
CID 163921584
1,3-diphenylpropan-2-ylbenzene;2-phenylethylbenzene
CID 159042556
4-[1-(4-hydroxyphenyl)-3-phenylpropyl]phenol
CID 13030783
4-[3-(4-hydroxyphenyl)-2,3-diphenylpropyl]phenol
CID 70441435
4-[2-(benzylamino)-1-(4-hydroxyphenyl)ethyl]phenol;hydrochloride
CID 139702369
bis(benzene-1,4-diol);benzylbenzene
CID 159915102
4-(1-diethoxyphosphanyl-2-phenylethyl)phenol
CID 142499278
4-[(1R,2R)-2-amino-1-hydroxy-3-methyl-4-phenylbutyl]phenol
CID 67671979

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride?
The IUPAC name of 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride (CID 173351855) is 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride.
What is the SMILES notation for 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride?
The canonical SMILES for 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride is Cl.Oc1ccc(C(CS)Cc2ccccc2)cc1.
What is the InChIKey of 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride?
The InChIKey is NXRVPTMUYUPTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS.ClH/c16-15-8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12;/h1-9,14,16-17H,10-11H2;1H.
What are the key properties of 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride?
4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride has a molecular weight of 280.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyl-3-sulfanylpropan-2-yl)phenol;hydrochloride is sourced from PubChem (CID 173351855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).