2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide

C13H19NO3S — CID 66129150

IUPAC2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSCCCO)c1
InChIInChI=1S/C13H19NO3S/c1-17-12-5-2-4-11(8-12)9-14-13(16)10-18-7-3-6-15/h2,4-5,8,15H,3,6-7,9-10H2,1H3,(H,14,16)
InChIKeyZCXXBBCONVMXQK-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.43
Rot. Bonds8

About 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide

2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 66129150) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID66129150
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSCCCO)c1
InChIInChI=1S/C13H19NO3S/c1-17-12-5-2-4-11(8-12)9-14-13(16)10-18-7-3-6-15/h2,4-5,8,15H,3,6-7,9-10H2,1H3,(H,14,16)
InChIKeyZCXXBBCONVMXQK-UHFFFAOYSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-methylpropyl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 66225874
N-[(3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethylsulfanyl)acetamide
CID 112769045
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
2-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074647
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
3,3,3-trifluoro-N-[(3-methoxyphenyl)methyl]propanamide
CID 51076753
N-[(3-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 47292082
N-[(3-methoxyphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 60683260
2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112685361
N-[(3-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914710

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide (CID 66129150) is 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSCCCO)c1.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is ZCXXBBCONVMXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-17-12-5-2-4-11(8-12)9-14-13(16)10-18-7-3-6-15/h2,4-5,8,15H,3,6-7,9-10H2,1H3,(H,14,16).
What are the key properties of 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide?
2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 269.37 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 66129150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).