[1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol

C17H25NOS — CID 81419409

IUPAC[1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol
SMILESC=CCSc1ccccc1NCC1(CO)CCCCC1
InChIInChI=1S/C17H25NOS/c1-2-12-20-16-9-5-4-8-15(16)18-13-17(14-19)10-6-3-7-11-17/h2,4-5,8-9,18-19H,1,3,6-7,10-14H2
InChIKeyOACJEWHIANFIKU-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.32
Rot. Bonds7

About [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol

[1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol (PubChem CID 81419409) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol
PubChem CID81419409
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name[1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol
SMILESC=CCSc1ccccc1NCC1(CO)CCCCC1
InChIInChI=1S/C17H25NOS/c1-2-12-20-16-9-5-4-8-15(16)18-13-17(14-19)10-6-3-7-11-17/h2,4-5,8-9,18-19H,1,3,6-7,10-14H2
InChIKeyOACJEWHIANFIKU-UHFFFAOYSA-N
XLogP4.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol?
The IUPAC name of [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol (CID 81419409) is [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol.
What is the SMILES notation for [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol?
The canonical SMILES for [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol is C=CCSc1ccccc1NCC1(CO)CCCCC1.
What is the InChIKey of [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol?
The InChIKey is OACJEWHIANFIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-12-20-16-9-5-4-8-15(16)18-13-17(14-19)10-6-3-7-11-17/h2,4-5,8-9,18-19H,1,3,6-7,10-14H2.
What are the key properties of [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol?
[1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol has a molecular weight of 291.46 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-prop-2-enylsulfanylanilino)methyl]cyclohexyl]methanol is sourced from PubChem (CID 81419409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).