2-(butylaminomethyl)butane-1-thiol

C9H21NS — CID 142660120

IUPAC2-(butylaminomethyl)butane-1-thiol
SMILESCCCCNCC(CC)CS
InChIInChI=1S/C9H21NS/c1-3-5-6-10-7-9(4-2)8-11/h9-11H,3-8H2,1-2H3
InChIKeyBRUCFCFTMUPNRY-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.33
Rot. Bonds7

About 2-(butylaminomethyl)butane-1-thiol

2-(butylaminomethyl)butane-1-thiol (PubChem CID 142660120) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 2-(butylaminomethyl)butane-1-thiol.

Molecular Properties

Compound Name2-(butylaminomethyl)butane-1-thiol
PubChem CID142660120
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name2-(butylaminomethyl)butane-1-thiol
SMILESCCCCNCC(CC)CS
InChIInChI=1S/C9H21NS/c1-3-5-6-10-7-9(4-2)8-11/h9-11H,3-8H2,1-2H3
InChIKeyBRUCFCFTMUPNRY-UHFFFAOYSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-pentylhexan-1-amine
CID 43081963
N-butyl-2-ethylpentane-1,5-diamine
CID 174821174
2-ethylhexane-1-thiol;molybdenum
CID 88652691
2-ethyl-N-(4,4,4-trifluorobutyl)hexan-1-amine
CID 115518505
2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol
CID 166890518
4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol
CID 10129588
N,N'-dibutyl-2-methylpropane-1,3-diamine
CID 22075510
(2R)-1-N-butylbutane-1,2-diamine
CID 130522167
N'-[3-(2-ethylhexylamino)propyl]propane-1,3-diamine
CID 59929730
N-(4-chloropentyl)-2-ethylhexan-1-amine
CID 106121824
N'-(2-ethylbutyl)ethane-1,2-diamine
CID 59135539
N-[3-(ethylamino)propyl]-N'-(2-ethylbutyl)butane-1,4-diamine
CID 58965152

Frequently Asked Questions

What is the IUPAC name of 2-(butylaminomethyl)butane-1-thiol?
The IUPAC name of 2-(butylaminomethyl)butane-1-thiol (CID 142660120) is 2-(butylaminomethyl)butane-1-thiol.
What is the SMILES notation for 2-(butylaminomethyl)butane-1-thiol?
The canonical SMILES for 2-(butylaminomethyl)butane-1-thiol is CCCCNCC(CC)CS.
What is the InChIKey of 2-(butylaminomethyl)butane-1-thiol?
The InChIKey is BRUCFCFTMUPNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-3-5-6-10-7-9(4-2)8-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-(butylaminomethyl)butane-1-thiol?
2-(butylaminomethyl)butane-1-thiol has a molecular weight of 175.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylaminomethyl)butane-1-thiol is sourced from PubChem (CID 142660120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).