N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline

C16H27NOS3 — CID 101491479

IUPACN,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline
SMILESCSCCCOc1ccccc1N(CCSC)CCSC
InChIInChI=1S/C16H27NOS3/c1-19-12-6-11-18-16-8-5-4-7-15(16)17(9-13-20-2)10-14-21-3/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyIJVVXHDNNPZDPO-UHFFFAOYSA-N
MW345.60 g/mol
LogP4.35
Rot. Bonds12

About N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline

N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline (PubChem CID 101491479) has the molecular formula C16H27NOS3 and a molecular weight of 345.60 g/mol. Its IUPAC name is N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline.

Molecular Properties

Compound NameN,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline
PubChem CID101491479
Molecular FormulaC16H27NOS3
Molecular Weight345.60 g/mol
Exact Mass345.13
IUPAC NameN,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline
SMILESCSCCCOc1ccccc1N(CCSC)CCSC
InChIInChI=1S/C16H27NOS3/c1-19-12-6-11-18-16-8-5-4-7-15(16)17(9-13-20-2)10-14-21-3/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyIJVVXHDNNPZDPO-UHFFFAOYSA-N
XLogP4.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-(3-methylsulfanylpropoxy)benzene
CID 115647517
2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline
CID 114236527
N-amino-N-[2-(2-methylsulfanylethoxy)phenyl]carbamoyl chloride
CID 88682815
1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
CID 86697160
2-(3-ethylhexoxy)-N,N-dipropylaniline
CID 165390175
2-(3-methylsulfanylpropoxy)naphthalene-1-carbaldehyde
CID 115659116
2-N-methyl-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 112656826
2-butoxy-N,N-diphenylaniline
CID 154486534
2-methoxy-N,N-di(pentadecyl)aniline
CID 139723453
N,N-dihexyl-2-methoxyaniline
CID 59373144
CID 131879696
CID 131879696
5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 115651095

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline?
The IUPAC name of N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline (CID 101491479) is N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline.
What is the SMILES notation for N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline?
The canonical SMILES for N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline is CSCCCOc1ccccc1N(CCSC)CCSC.
What is the InChIKey of N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline?
The InChIKey is IJVVXHDNNPZDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS3/c1-19-12-6-11-18-16-8-5-4-7-15(16)17(9-13-20-2)10-14-21-3/h4-5,7-8H,6,9-14H2,1-3H3.
What are the key properties of N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline?
N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline has a molecular weight of 345.60 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline is sourced from PubChem (CID 101491479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).