3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine

C18H23NS2 — CID 134882341

IUPAC3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine
SMILESNCC(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C18H23NS2/c19-11-18(14-20-12-16-7-3-1-4-8-16)15-21-13-17-9-5-2-6-10-17/h1-10,18H,11-15,19H2
InChIKeyNWCXXMWFSQAOQG-UHFFFAOYSA-N
MW317.52 g/mol
LogP4.43
Rot. Bonds9

About 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine

3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine (PubChem CID 134882341) has the molecular formula C18H23NS2 and a molecular weight of 317.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine
PubChem CID134882341
Molecular FormulaC18H23NS2
Molecular Weight317.52 g/mol
Exact Mass317.13
IUPAC Name3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine
SMILESNCC(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C18H23NS2/c19-11-18(14-20-12-16-7-3-1-4-8-16)15-21-13-17-9-5-2-6-10-17/h1-10,18H,11-15,19H2
InChIKeyNWCXXMWFSQAOQG-UHFFFAOYSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-Amino-3-benzylsulfanylpropane-1-thiol
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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine?
The IUPAC name of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine (CID 134882341) is 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine.
What is the SMILES notation for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine?
The canonical SMILES for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine is NCC(CSCc1ccccc1)CSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine?
The InChIKey is NWCXXMWFSQAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS2/c19-11-18(14-20-12-16-7-3-1-4-8-16)15-21-13-17-9-5-2-6-10-17/h1-10,18H,11-15,19H2.
What are the key properties of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine?
3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine has a molecular weight of 317.52 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine is sourced from PubChem (CID 134882341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).