8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol

C18H37NS — CID 138480749

IUPAC8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol
SMILESC=C(CCC(C)(C)C(C)CC(C)(C)CS)NCCCC
InChIInChI=1S/C18H37NS/c1-8-9-12-19-16(3)10-11-18(6,7)15(2)13-17(4,5)14-20/h15,19-20H,3,8-14H2,1-2,4-7H3
InChIKeyALTZIYZKFPFZLH-UHFFFAOYSA-N
MW299.57 g/mol
LogP5.68
Rot. Bonds11

About 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol

8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol (PubChem CID 138480749) has the molecular formula C18H37NS and a molecular weight of 299.57 g/mol. Its IUPAC name is 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol.

Molecular Properties

Compound Name8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol
PubChem CID138480749
Molecular FormulaC18H37NS
Molecular Weight299.57 g/mol
Exact Mass299.26
IUPAC Name8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol
SMILESC=C(CCC(C)(C)C(C)CC(C)(C)CS)NCCCC
InChIInChI=1S/C18H37NS/c1-8-9-12-19-16(3)10-11-18(6,7)15(2)13-17(4,5)14-20/h15,19-20H,3,8-14H2,1-2,4-7H3
InChIKeyALTZIYZKFPFZLH-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.57
LogP ≤ 55.68
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

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CID 126559121
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CID 89275336
4,4,7,8,9-pentamethyl-N-(3-phosphanylbut-3-enyl)dec-1-en-2-amine
CID 126559508
4,4,6,7,7,8-hexamethyl-N-(4-methylpent-1-en-2-yl)nonan-2-amine
CID 126692502
2-[(3-Tert-butyl-5,5-dimethylhex-1-en-2-yl)amino]-2-methylpropane-1-thiol
CID 126735836
N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine
CID 126747827
3-ethyl-4-methyl-N-(2-methylpentan-3-yl)oct-1-en-2-amine
CID 129142206
3-Ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol
CID 130242953
7,7-dimethyl-N-pent-1-en-2-ylnonan-1-amine
CID 132065782
3,4,4,5,5-pentamethyl-3-(3-methylbutan-2-yl)-N-propylhex-1-en-2-amine
CID 134231955
7,8,9-trimethyl-N-propylundec-1-en-2-amine
CID 134414844
[[5,7-Dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol
CID 134536294

Frequently Asked Questions

What is the IUPAC name of 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol?
The IUPAC name of 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol (CID 138480749) is 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol.
What is the SMILES notation for 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol?
The canonical SMILES for 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol is C=C(CCC(C)(C)C(C)CC(C)(C)CS)NCCCC.
What is the InChIKey of 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol?
The InChIKey is ALTZIYZKFPFZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NS/c1-8-9-12-19-16(3)10-11-18(6,7)15(2)13-17(4,5)14-20/h15,19-20H,3,8-14H2,1-2,4-7H3.
What are the key properties of 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol?
8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol has a molecular weight of 299.57 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol is sourced from PubChem (CID 138480749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).