(Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol

C11H21NS — CID 134559372

IUPAC(Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol
SMILESCC/C=C(CS)\N=C(/C)CC(C)C
InChIInChI=1S/C11H21NS/c1-5-6-11(8-13)12-10(4)7-9(2)3/h6,9,13H,5,7-8H2,1-4H3/b11-6-,12-10+
InChIKeyDTQHZFHPVBTVIU-QVIJUPDLSA-N
MW199.36 g/mol
LogP3.72
Rot. Bonds5

About (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol

(Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol (PubChem CID 134559372) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol.

Molecular Properties

Compound Name(Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol
PubChem CID134559372
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol
SMILESCC/C=C(CS)\N=C(/C)CC(C)C
InChIInChI=1S/C11H21NS/c1-5-6-11(8-13)12-10(4)7-9(2)3/h6,9,13H,5,7-8H2,1-4H3/b11-6-,12-10+
InChIKeyDTQHZFHPVBTVIU-QVIJUPDLSA-N
XLogP3.72
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol?
The IUPAC name of (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol (CID 134559372) is (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol.
What is the SMILES notation for (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol?
The canonical SMILES for (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol is CC/C=C(CS)\N=C(/C)CC(C)C.
What is the InChIKey of (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol?
The InChIKey is DTQHZFHPVBTVIU-QVIJUPDLSA-N. The full InChI is InChI=1S/C11H21NS/c1-5-6-11(8-13)12-10(4)7-9(2)3/h6,9,13H,5,7-8H2,1-4H3/b11-6-,12-10+.
What are the key properties of (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol?
(Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylpentan-2-ylideneamino)pent-2-ene-1-thiol is sourced from PubChem (CID 134559372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).