tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane

C17H29NS — CID 174813455

IUPACtert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane
SMILESC1CCC2SC2C1.CC(C)(C)c1ccccc1.CN
InChIInChI=1S/C10H14.C6H10S.CH5N/c1-10(2,3)9-7-5-4-6-8-9;1-2-4-6-5(3-1)7-6;1-2/h4-8H,1-3H3;5-6H,1-4H2;2H2,1H3
InChIKeyFUAPQMPFAVVIKX-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.60
Rot. Bonds

About tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane

tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane (PubChem CID 174813455) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Nametert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane
PubChem CID174813455
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Nametert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane
SMILESC1CCC2SC2C1.CC(C)(C)c1ccccc1.CN
InChIInChI=1S/C10H14.C6H10S.CH5N/c1-10(2,3)9-7-5-4-6-8-9;1-2-4-6-5(3-1)7-6;1-2/h4-8H,1-3H3;5-6H,1-4H2;2H2,1H3
InChIKeyFUAPQMPFAVVIKX-UHFFFAOYSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane?
The IUPAC name of tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane (CID 174813455) is tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane?
The canonical SMILES for tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane is C1CCC2SC2C1.CC(C)(C)c1ccccc1.CN.
What is the InChIKey of tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane?
The InChIKey is FUAPQMPFAVVIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C6H10S.CH5N/c1-10(2,3)9-7-5-4-6-8-9;1-2-4-6-5(3-1)7-6;1-2/h4-8H,1-3H3;5-6H,1-4H2;2H2,1H3.
What are the key properties of tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane?
tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane has a molecular weight of 279.49 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 174813455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).