7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol

C15H31NS — CID 131995955

IUPAC7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol
SMILESC=C(CCCCS)CCNC(C)C(C)CCC
InChIInChI=1S/C15H31NS/c1-5-8-14(3)15(4)16-11-10-13(2)9-6-7-12-17/h14-17H,2,5-12H2,1,3-4H3
InChIKeyMNWBTHXYETWGAV-UHFFFAOYSA-N
MW257.49 g/mol
LogP4.45
Rot. Bonds11

About 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol

7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol (PubChem CID 131995955) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol.

Molecular Properties

Compound Name7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol
PubChem CID131995955
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol
SMILESC=C(CCCCS)CCNC(C)C(C)CCC
InChIInChI=1S/C15H31NS/c1-5-8-14(3)15(4)16-11-10-13(2)9-6-7-12-17/h14-17H,2,5-12H2,1,3-4H3
InChIKeyMNWBTHXYETWGAV-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol?
The IUPAC name of 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol (CID 131995955) is 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol.
What is the SMILES notation for 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol?
The canonical SMILES for 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol is C=C(CCCCS)CCNC(C)C(C)CCC.
What is the InChIKey of 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol?
The InChIKey is MNWBTHXYETWGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS/c1-5-8-14(3)15(4)16-11-10-13(2)9-6-7-12-17/h14-17H,2,5-12H2,1,3-4H3.
What are the key properties of 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol?
7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol has a molecular weight of 257.49 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylhexan-2-ylamino)-5-methylideneheptane-1-thiol is sourced from PubChem (CID 131995955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).