6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate

C34H38O4S2 — CID 91717185

IUPAC6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate
SMILESO=C(CCSCc1cccc2ccccc12)OCCCCCCOC(=O)CCSCc1cccc2ccccc12
InChIInChI=1S/C34H38O4S2/c35-33(19-23-39-25-29-15-9-13-27-11-3-5-17-31(27)29)37-21-7-1-2-8-22-38-34(36)20-24-40-26-30-16-10-14-28-12-4-6-18-32(28)30/h3-6,9-18H,1-2,7-8,19-26H2
InChIKeyJLKBOZUHQHTOEF-UHFFFAOYSA-N
MW574.81 g/mol
LogP8.59
Rot. Bonds17

About 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate

6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate (PubChem CID 91717185) has the molecular formula C34H38O4S2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Name6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate
PubChem CID91717185
Molecular FormulaC34H38O4S2
Molecular Weight574.81 g/mol
Exact Mass574.22
IUPAC Name6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate
SMILESO=C(CCSCc1cccc2ccccc12)OCCCCCCOC(=O)CCSCc1cccc2ccccc12
InChIInChI=1S/C34H38O4S2/c35-33(19-23-39-25-29-15-9-13-27-11-3-5-17-31(27)29)37-21-7-1-2-8-22-38-34(36)20-24-40-26-30-16-10-14-28-12-4-6-18-32(28)30/h3-6,9-18H,1-2,7-8,19-26H2
InChIKeyJLKBOZUHQHTOEF-UHFFFAOYSA-N
XLogP8.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-naphthalen-1-ylacetyl)oxypropyl 2-naphthalen-1-ylacetate
CID 7503589
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
2-(naphthalen-1-ylmethylsulfanyl)-N-(2-phenoxyethyl)acetamide
CID 60542543
hydrazinyl 3-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 103290681
3-naphthalen-1-ylpropyl carbamate
CID 175301350
2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
CID 174947525
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
N-(cyclopropylmethyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 47320973
4-amino-3-methoxy-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]butanamide
CID 120590294
2-amino-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pentanamide;hydrochloride
CID 119304338
(2S)-2-amino-4-methylsulfanyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]butanamide
CID 119304331

Frequently Asked Questions

What is the IUPAC name of 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate?
The IUPAC name of 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate (CID 91717185) is 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate.
What is the SMILES notation for 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate?
The canonical SMILES for 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate is O=C(CCSCc1cccc2ccccc12)OCCCCCCOC(=O)CCSCc1cccc2ccccc12.
What is the InChIKey of 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate?
The InChIKey is JLKBOZUHQHTOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O4S2/c35-33(19-23-39-25-29-15-9-13-27-11-3-5-17-31(27)29)37-21-7-1-2-8-22-38-34(36)20-24-40-26-30-16-10-14-28-12-4-6-18-32(28)30/h3-6,9-18H,1-2,7-8,19-26H2.
What are the key properties of 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate?
6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate has a molecular weight of 574.81 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(naphthalen-1-ylmethylsulfanyl)propanoyloxy]hexyl 3-(naphthalen-1-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 91717185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).