ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine

C12H31NS — CID 164863368

IUPACethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine
SMILESCC.CNC(C)(C)CC(C)(C)C.CS
InChIInChI=1S/C9H21N.C2H6.CH4S/c1-8(2,3)7-9(4,5)10-6;2*1-2/h10H,7H2,1-6H3;1-2H3;2H,1H3
InChIKeyYTWXBHLIYBFRAQ-UHFFFAOYSA-N
MW221.45 g/mol
LogP3.99
Rot. Bonds2

About ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine

ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine (PubChem CID 164863368) has the molecular formula C12H31NS and a molecular weight of 221.45 g/mol. Its IUPAC name is ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine.

Molecular Properties

Compound Nameethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine
PubChem CID164863368
Molecular FormulaC12H31NS
Molecular Weight221.45 g/mol
Exact Mass221.22
IUPAC Nameethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine
SMILESCC.CNC(C)(C)CC(C)(C)C.CS
InChIInChI=1S/C9H21N.C2H6.CH4S/c1-8(2,3)7-9(4,5)10-6;2*1-2/h10H,7H2,1-6H3;1-2H3;2H,1H3
InChIKeyYTWXBHLIYBFRAQ-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,2,4,4-tetramethylpentan-2-amine
CID 20714825
2-N,2,4-trimethyl-4-N-propan-2-ylpentane-2,4-diamine
CID 170208010
6-N,2,4,4,6-pentamethylheptane-2,6-diamine
CID 146667491
N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine
CID 91622619
4-N,4-dimethyl-2-methylsulfanylpentane-2,4-diamine
CID 170060870
1-amino-2,2,4-trimethyl-4-(methylamino)pentan-1-ol
CID 149030140
1-N-(2,2-dimethylpropyl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 62846953
N-tert-butyl-N'-(2,4,4-trimethylpentan-2-yl)ethane-1,2-diamine
CID 79257058
ethane;2,2,4,4-tetramethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 144952637
6-methoxy-N,2,4,4-tetramethylhexan-2-amine
CID 123569605
N,2,4-trimethyl-4-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]pentan-2-amine
CID 130293899
3-N,3-dimethylbutane-1,3-diamine
CID 89269662

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine?
The IUPAC name of ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine (CID 164863368) is ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine.
What is the SMILES notation for ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine?
The canonical SMILES for ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine is CC.CNC(C)(C)CC(C)(C)C.CS.
What is the InChIKey of ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine?
The InChIKey is YTWXBHLIYBFRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N.C2H6.CH4S/c1-8(2,3)7-9(4,5)10-6;2*1-2/h10H,7H2,1-6H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine?
ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine has a molecular weight of 221.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;N,2,4,4-tetramethylpentan-2-amine is sourced from PubChem (CID 164863368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).