[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol

C14H23NS — CID 115228380

IUPAC[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
SMILESCCC(C)c1ccc(CCN(C)CS)cc1
InChIInChI=1S/C14H23NS/c1-4-12(2)14-7-5-13(6-8-14)9-10-15(3)11-16/h5-8,12,16H,4,9-11H2,1-3H3
InChIKeyDHOIXLNRPNHZDO-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.56
Rot. Bonds6

About [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol

[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol (PubChem CID 115228380) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol.

Molecular Properties

Compound Name[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
PubChem CID115228380
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
SMILESCCC(C)c1ccc(CCN(C)CS)cc1
InChIInChI=1S/C14H23NS/c1-4-12(2)14-7-5-13(6-8-14)9-10-15(3)11-16/h5-8,12,16H,4,9-11H2,1-3H3
InChIKeyDHOIXLNRPNHZDO-UHFFFAOYSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-butan-2-ylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258991
1-N-[2-(4-butan-2-ylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196909
[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol
CID 115228378
2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170394
2-amino-3-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propan-1-ol
CID 115120934
3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040444
N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194057
2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid
CID 117042008
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
[(4-butan-2-ylphenyl)methyl-methylamino]methanol
CID 115229112
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol?
The IUPAC name of [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol (CID 115228380) is [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol.
What is the SMILES notation for [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol?
The canonical SMILES for [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol is CCC(C)c1ccc(CCN(C)CS)cc1.
What is the InChIKey of [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol?
The InChIKey is DHOIXLNRPNHZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-4-12(2)14-7-5-13(6-8-14)9-10-15(3)11-16/h5-8,12,16H,4,9-11H2,1-3H3.
What are the key properties of [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol?
[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol has a molecular weight of 237.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol is sourced from PubChem (CID 115228380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).