[(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium

C13H22NOS+ — CID 2233190

IUPAC[(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium
SMILESCc1ccc(SCCC[NH2+]C[C@H](C)O)cc1
InChIInChI=1S/C13H21NOS/c1-11-4-6-13(7-5-11)16-9-3-8-14-10-12(2)15/h4-7,12,14-15H,3,8-10H2,1-2H3/p+1/t12-/m0/s1
InChIKeyNHJQLBKTQUSJCQ-LBPRGKRZSA-O
MW240.39 g/mol
LogP1.42
Rot. Bonds7

About [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium

[(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium (PubChem CID 2233190) has the molecular formula C13H22NOS+ and a molecular weight of 240.39 g/mol. Its IUPAC name is [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium
PubChem CID2233190
Molecular FormulaC13H22NOS+
Molecular Weight240.39 g/mol
Exact Mass240.14
IUPAC Name[(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium
SMILESCc1ccc(SCCC[NH2+]C[C@H](C)O)cc1
InChIInChI=1S/C13H21NOS/c1-11-4-6-13(7-5-11)16-9-3-8-14-10-12(2)15/h4-7,12,14-15H,3,8-10H2,1-2H3/p+1/t12-/m0/s1
InChIKeyNHJQLBKTQUSJCQ-LBPRGKRZSA-O
XLogP1.42
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
CID 11401570
1-(6-chlorohexylsulfanyl)-4-methylbenzene
CID 63499124
N-ethyl-5-(4-methylphenyl)sulfanylpentan-2-amine
CID 64621818
4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol
CID 162715294
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
CID 64805318
1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol
CID 90842092
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium?
The IUPAC name of [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium (CID 2233190) is [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium.
What is the SMILES notation for [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium?
The canonical SMILES for [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium is Cc1ccc(SCCC[NH2+]C[C@H](C)O)cc1.
What is the InChIKey of [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium?
The InChIKey is NHJQLBKTQUSJCQ-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H21NOS/c1-11-4-6-13(7-5-11)16-9-3-8-14-10-12(2)15/h4-7,12,14-15H,3,8-10H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium?
[(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium has a molecular weight of 240.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxypropyl]-[3-(4-methylphenyl)sulfanylpropyl]azanium is sourced from PubChem (CID 2233190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).