4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid

C16H23NO3S — CID 122029819

IUPAC4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(SCCCO)cc2)CC1
InChIInChI=1S/C16H23NO3S/c18-10-1-11-21-15-8-6-14(7-9-15)17-13-4-2-12(3-5-13)16(19)20/h6-9,12-13,17-18H,1-5,10-11H2,(H,19,20)
InChIKeyPWXHZCFQRLAFLA-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.22
Rot. Bonds7

About 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid

4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029819) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029819
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(SCCCO)cc2)CC1
InChIInChI=1S/C16H23NO3S/c18-10-1-11-21-15-8-6-14(7-9-15)17-13-4-2-12(3-5-13)16(19)20/h6-9,12-13,17-18H,1-5,10-11H2,(H,19,20)
InChIKeyPWXHZCFQRLAFLA-UHFFFAOYSA-N
XLogP3.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid (CID 122029819) is 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccc(SCCCO)cc2)CC1.
What is the InChIKey of 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is PWXHZCFQRLAFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c18-10-1-11-21-15-8-6-14(7-9-15)17-13-4-2-12(3-5-13)16(19)20/h6-9,12-13,17-18H,1-5,10-11H2,(H,19,20).
What are the key properties of 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid?
4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 309.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).