N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide

C18H25NO2S — CID 111597184

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide
SMILESO=C(NCC1(O)CCSC1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H25NO2S/c20-17(19-12-18(21)10-11-22-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,19,20)
InChIKeyDNTHULOFCCXLHF-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.94
Rot. Bonds4

About N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide

N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide (PubChem CID 111597184) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide
PubChem CID111597184
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide
SMILESO=C(NCC1(O)CCSC1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H25NO2S/c20-17(19-12-18(21)10-11-22-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,19,20)
InChIKeyDNTHULOFCCXLHF-UHFFFAOYSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide (CID 111597184) is N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide is O=C(NCC1(O)CCSC1)C1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide?
The InChIKey is DNTHULOFCCXLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c20-17(19-12-18(21)10-11-22-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,19,20).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide?
N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-4-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 111597184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).