2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol

C16H33NS — CID 126735836

IUPAC2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol
SMILESC=C(NC(C)(C)CS)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H33NS/c1-12(17-16(8,9)11-18)13(15(5,6)7)10-14(2,3)4/h13,17-18H,1,10-11H2,2-9H3
InChIKeyKUVVSGYBUZFGEZ-UHFFFAOYSA-N
MW271.51 g/mol
LogP4.90
Rot. Bonds5

About 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol

2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol (PubChem CID 126735836) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol.

Molecular Properties

Compound Name2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol
PubChem CID126735836
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC Name2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol
SMILESC=C(NC(C)(C)CS)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H33NS/c1-12(17-16(8,9)11-18)13(15(5,6)7)10-14(2,3)4/h13,17-18H,1,10-11H2,2-9H3
InChIKeyKUVVSGYBUZFGEZ-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.51
LogP ≤ 54.90
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

8-(Butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol
CID 138480749
4-(Tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane
CID 145357026
N-hept-1-en-2-yl-2,3,3,4-tetramethylpentan-2-amine
CID 166734429
2,2,3,5,5-pentamethyl-N-(3-methylhex-1-en-2-yl)hexan-3-amine
CID 170233272
4-(Tert-butylamino)-2-ethylpent-4-ene-1-thiol
CID 145357027

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol?
The IUPAC name of 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol (CID 126735836) is 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol.
What is the SMILES notation for 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol?
The canonical SMILES for 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol is C=C(NC(C)(C)CS)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol?
The InChIKey is KUVVSGYBUZFGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS/c1-12(17-16(8,9)11-18)13(15(5,6)7)10-14(2,3)4/h13,17-18H,1,10-11H2,2-9H3.
What are the key properties of 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol?
2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol has a molecular weight of 271.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol is sourced from PubChem (CID 126735836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).