1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine

C9H21NS2 — CID 156889533

IUPAC1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine
SMILESCSCCC(CSC)NC(C)C
InChIInChI=1S/C9H21NS2/c1-8(2)10-9(7-12-4)5-6-11-3/h8-10H,5-7H2,1-4H3
InChIKeyJFXXHEMSWASBLN-UHFFFAOYSA-N
MW207.41 g/mol
LogP2.47
Rot. Bonds7

About 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine

1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine (PubChem CID 156889533) has the molecular formula C9H21NS2 and a molecular weight of 207.41 g/mol. Its IUPAC name is 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound Name1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine
PubChem CID156889533
Molecular FormulaC9H21NS2
Molecular Weight207.41 g/mol
Exact Mass207.11
IUPAC Name1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine
SMILESCSCCC(CSC)NC(C)C
InChIInChI=1S/C9H21NS2/c1-8(2)10-9(7-12-4)5-6-11-3/h8-10H,5-7H2,1-4H3
InChIKeyJFXXHEMSWASBLN-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol
CID 115894334
2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 62065687
N-methyl-1,3-bis(methylsulfanyl)propan-2-amine
CID 100935069
N-(1-methoxypropan-2-yl)-4-methylsulfanylbutan-2-amine
CID 115663828
4-methylsulfanyl-2-N-propylbutane-1,2-diamine
CID 62065657
4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 65193662
3-[(1-hydroxy-4-methylsulfanylbutan-2-yl)amino]-N-methylbutanamide
CID 115894341
3-(hexan-2-ylamino)-4-methylsulfanylbutan-1-ol
CID 115723205
2-[(1-cyano-3-methylsulfanylpropyl)amino]-4-methylsulfanylbutanenitrile
CID 22908329
(5-methyl-1-methylsulfanylhexan-2-yl)hydrazine
CID 105213733
3-methylsulfanyl-N-propan-2-yl-1-(1,3-thiazol-2-yl)propan-1-amine
CID 61334807
(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
CID 89486760

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine?
The IUPAC name of 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine (CID 156889533) is 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine?
The canonical SMILES for 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine is CSCCC(CSC)NC(C)C.
What is the InChIKey of 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine?
The InChIKey is JFXXHEMSWASBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS2/c1-8(2)10-9(7-12-4)5-6-11-3/h8-10H,5-7H2,1-4H3.
What are the key properties of 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine?
1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine has a molecular weight of 207.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 156889533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).