1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol

C29H53NS3 — CID 173374546

IUPAC1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol
SMILESCCCCCCCCCCCCCCCCSC(S)(CN(CC)CC)SCc1ccccc1
InChIInChI=1S/C29H53NS3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-29(31,27-30(5-2)6-3)33-26-28-23-20-19-21-24-28/h19-21,23-24,31H,4-18,22,25-27H2,1-3H3
InChIKeyCTSCATABDUSTJA-UHFFFAOYSA-N
MW511.95 g/mol
LogP10.06
Rot. Bonds23

About 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol

1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol (PubChem CID 173374546) has the molecular formula C29H53NS3 and a molecular weight of 511.95 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol.

Molecular Properties

Compound Name1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol
PubChem CID173374546
Molecular FormulaC29H53NS3
Molecular Weight511.95 g/mol
Exact Mass511.33
IUPAC Name1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol
SMILESCCCCCCCCCCCCCCCCSC(S)(CN(CC)CC)SCc1ccccc1
InChIInChI=1S/C29H53NS3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-29(31,27-30(5-2)6-3)33-26-28-23-20-19-21-24-28/h19-21,23-24,31H,4-18,22,25-27H2,1-3H3
InChIKeyCTSCATABDUSTJA-UHFFFAOYSA-N
XLogP10.06
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.95
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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N,N-dibenzyl-1-phenylmethanamine;hexane
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nickel;octylsulfanylbenzene
CID 157277722
hexakis(decane);ethylbenzene
CID 173398562
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine
CID 118585002
benzyl(pentadecyl)phosphane
CID 174798233
N,N-dibenzyldodecan-1-amine
CID 11508874
N-methyl-1-phenyl-N-(undecylsulfanylmethyl)methanamine
CID 10087441
hexylsulfanylselanylmethylbenzene
CID 15457732

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol?
The IUPAC name of 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol (CID 173374546) is 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol.
What is the SMILES notation for 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol?
The canonical SMILES for 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol is CCCCCCCCCCCCCCCCSC(S)(CN(CC)CC)SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol?
The InChIKey is CTSCATABDUSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NS3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-29(31,27-30(5-2)6-3)33-26-28-23-20-19-21-24-28/h19-21,23-24,31H,4-18,22,25-27H2,1-3H3.
What are the key properties of 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol?
1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol has a molecular weight of 511.95 g/mol, XLogP of 10.06, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol is sourced from PubChem (CID 173374546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).