N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide

C17H27NO2S2 — CID 139514619

IUPACN-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide
SMILESCCCCCCC(=O)NCCOc1ccc(CS)c(CS)c1
InChIInChI=1S/C17H27NO2S2/c1-2-3-4-5-6-17(19)18-9-10-20-16-8-7-14(12-21)15(11-16)13-22/h7-8,11,21-22H,2-6,9-10,12-13H2,1H3,(H,18,19)
InChIKeySQHYAVPETNSIHL-UHFFFAOYSA-N
MW341.54 g/mol
LogP4.01
Rot. Bonds11

About N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide

N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide (PubChem CID 139514619) has the molecular formula C17H27NO2S2 and a molecular weight of 341.54 g/mol. Its IUPAC name is N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide.

Molecular Properties

Compound NameN-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide
PubChem CID139514619
Molecular FormulaC17H27NO2S2
Molecular Weight341.54 g/mol
Exact Mass341.15
IUPAC NameN-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide
SMILESCCCCCCC(=O)NCCOc1ccc(CS)c(CS)c1
InChIInChI=1S/C17H27NO2S2/c1-2-3-4-5-6-17(19)18-9-10-20-16-8-7-14(12-21)15(11-16)13-22/h7-8,11,21-22H,2-6,9-10,12-13H2,1H3,(H,18,19)
InChIKeySQHYAVPETNSIHL-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide
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CID 57162261
N-[2-(3,4-difluorophenoxy)ethyl]pentanamide
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N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
[2-(aminomethyl)-4-octoxyphenyl]methanethiol
CID 139514618
N-[2-(2-methoxyphenoxy)ethyl]octadecanamide
CID 5113156
2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
CID 22231555
N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]butanamide
CID 113101532
4-(3-methoxyphenoxy)-N-pentylbutanamide
CID 110486945
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide?
The IUPAC name of N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide (CID 139514619) is N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide.
What is the SMILES notation for N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide?
The canonical SMILES for N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide is CCCCCCC(=O)NCCOc1ccc(CS)c(CS)c1.
What is the InChIKey of N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide?
The InChIKey is SQHYAVPETNSIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S2/c1-2-3-4-5-6-17(19)18-9-10-20-16-8-7-14(12-21)15(11-16)13-22/h7-8,11,21-22H,2-6,9-10,12-13H2,1H3,(H,18,19).
What are the key properties of N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide?
N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide has a molecular weight of 341.54 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide is sourced from PubChem (CID 139514619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).