1-butan-2-ylsulfanyl-3-methylbutan-2-amine

C9H21NS — CID 65136124

IUPAC1-butan-2-ylsulfanyl-3-methylbutan-2-amine
SMILESCCC(C)SCC(N)C(C)C
InChIInChI=1S/C9H21NS/c1-5-8(4)11-6-9(10)7(2)3/h7-9H,5-6,10H2,1-4H3
InChIKeyTWGDXXZQTMFIRR-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.50
Rot. Bonds5

About 1-butan-2-ylsulfanyl-3-methylbutan-2-amine

1-butan-2-ylsulfanyl-3-methylbutan-2-amine (PubChem CID 65136124) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-methylbutan-2-amine
PubChem CID65136124
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name1-butan-2-ylsulfanyl-3-methylbutan-2-amine
SMILESCCC(C)SCC(N)C(C)C
InChIInChI=1S/C9H21NS/c1-5-8(4)11-6-9(10)7(2)3/h7-9H,5-6,10H2,1-4H3
InChIKeyTWGDXXZQTMFIRR-UHFFFAOYSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
3-methyl-1-methylsulfanylbutan-2-amine
CID 62691517
1-bromo-3-butan-2-ylsulfanylpropan-2-ol
CID 112560961
2-ethylsulfanylbutane
CID 521270
(3S)-2-methylpentan-3-amine;hydrochloride
CID 11651162
3-methyl-1-propylsulfanylbutan-2-amine
CID 65128665
1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64614447
1-butan-2-ylsulfanyl-6,6,6-trifluorohexan-2-amine
CID 115516900
1-butan-2-ylsulfanyl-3-(furan-2-yl)propan-2-amine
CID 83175444
1-(1-aminopropan-2-ylsulfanyl)butan-2-ol
CID 66218600
2-butan-2-ylsulfanylpentan-3-amine
CID 64613429
2-(fluoromethylsulfanyl)butane
CID 139914131

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-methylbutan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-methylbutan-2-amine (CID 65136124) is 1-butan-2-ylsulfanyl-3-methylbutan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-methylbutan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-methylbutan-2-amine is CCC(C)SCC(N)C(C)C.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-methylbutan-2-amine?
The InChIKey is TWGDXXZQTMFIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-5-8(4)11-6-9(10)7(2)3/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-methylbutan-2-amine?
1-butan-2-ylsulfanyl-3-methylbutan-2-amine has a molecular weight of 175.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-methylbutan-2-amine is sourced from PubChem (CID 65136124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).