(Z)-2-(butylamino)hept-5-ene-2-thiol

C11H23NS — CID 155236971

IUPAC(Z)-2-(butylamino)hept-5-ene-2-thiol
SMILESC/C=C\CCC(C)(S)NCCCC
InChIInChI=1S/C11H23NS/c1-4-6-8-9-11(3,13)12-10-7-5-2/h4,6,12-13H,5,7-10H2,1-3H3/b6-4-
InChIKeyYPNZJFLLNRKQDI-XQRVVYSFSA-N
MW201.38 g/mol
LogP3.38
Rot. Bonds7

About (Z)-2-(butylamino)hept-5-ene-2-thiol

(Z)-2-(butylamino)hept-5-ene-2-thiol (PubChem CID 155236971) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is (Z)-2-(butylamino)hept-5-ene-2-thiol.

Molecular Properties

Compound Name(Z)-2-(butylamino)hept-5-ene-2-thiol
PubChem CID155236971
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name(Z)-2-(butylamino)hept-5-ene-2-thiol
SMILESC/C=C\CCC(C)(S)NCCCC
InChIInChI=1S/C11H23NS/c1-4-6-8-9-11(3,13)12-10-7-5-2/h4,6,12-13H,5,7-10H2,1-3H3/b6-4-
InChIKeyYPNZJFLLNRKQDI-XQRVVYSFSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (Z)-2-(butylamino)hept-5-ene-2-thiol?
The IUPAC name of (Z)-2-(butylamino)hept-5-ene-2-thiol (CID 155236971) is (Z)-2-(butylamino)hept-5-ene-2-thiol.
What is the SMILES notation for (Z)-2-(butylamino)hept-5-ene-2-thiol?
The canonical SMILES for (Z)-2-(butylamino)hept-5-ene-2-thiol is C/C=C\CCC(C)(S)NCCCC.
What is the InChIKey of (Z)-2-(butylamino)hept-5-ene-2-thiol?
The InChIKey is YPNZJFLLNRKQDI-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H23NS/c1-4-6-8-9-11(3,13)12-10-7-5-2/h4,6,12-13H,5,7-10H2,1-3H3/b6-4-.
What are the key properties of (Z)-2-(butylamino)hept-5-ene-2-thiol?
(Z)-2-(butylamino)hept-5-ene-2-thiol has a molecular weight of 201.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(butylamino)hept-5-ene-2-thiol is sourced from PubChem (CID 155236971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).