4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide

C12H17NO2S — CID 66349537

IUPAC4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
SMILESCNC(=O)CCCSc1cccc(CO)c1
InChIInChI=1S/C12H17NO2S/c1-13-12(15)6-3-7-16-11-5-2-4-10(8-11)9-14/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,13,15)
InChIKeyBWCKDVFYLXFGHC-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.80
Rot. Bonds6

About 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide

4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide (PubChem CID 66349537) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
PubChem CID66349537
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
SMILESCNC(=O)CCCSc1cccc(CO)c1
InChIInChI=1S/C12H17NO2S/c1-13-12(15)6-3-7-16-11-5-2-4-10(8-11)9-14/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,13,15)
InChIKeyBWCKDVFYLXFGHC-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349601
N-ethyl-3-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
CID 66347205
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
(3-pentylsulfanylphenyl)methanol
CID 66347769
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
CID 64663796
[3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol
CID 66346984
(3-pent-4-enylsulfanylphenyl)methanol
CID 66347975
4-(4-aminophenyl)sulfanyl-N-methylbutanamide
CID 63890787
[3-[2-(dimethylamino)ethylsulfanyl]phenyl]methanol
CID 66347194
3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
CID 64662146
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769
2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide?
The IUPAC name of 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide (CID 66349537) is 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide?
The canonical SMILES for 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide is CNC(=O)CCCSc1cccc(CO)c1.
What is the InChIKey of 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide?
The InChIKey is BWCKDVFYLXFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-13-12(15)6-3-7-16-11-5-2-4-10(8-11)9-14/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,13,15).
What are the key properties of 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide?
4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide has a molecular weight of 239.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide is sourced from PubChem (CID 66349537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).