2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine

C19H25NS2 — CID 3028321

IUPAC2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
SMILESCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H25NS2/c1-4-21-18-12-10-17(11-13-18)19(22-15-14-20(2)3)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3
InChIKeyKBTSAVCDTJERLK-UHFFFAOYSA-N
MW331.55 g/mol
LogP5.18
Rot. Bonds8

About 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine

2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine (PubChem CID 3028321) has the molecular formula C19H25NS2 and a molecular weight of 331.55 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
PubChem CID3028321
Molecular FormulaC19H25NS2
Molecular Weight331.55 g/mol
Exact Mass331.14
IUPAC Name2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
SMILESCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H25NS2/c1-4-21-18-12-10-17(11-13-18)19(22-15-14-20(2)3)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3
InChIKeyKBTSAVCDTJERLK-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine (CID 3028321) is 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine is CCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is KBTSAVCDTJERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS2/c1-4-21-18-12-10-17(11-13-18)19(22-15-14-20(2)3)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3.
What are the key properties of 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 331.55 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 3028321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).