(Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol

C9H17NS — CID 138657758

IUPAC(Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol
SMILESCC/C(C)=N/C(=C\S)C(C)C
InChIInChI=1S/C9H17NS/c1-5-8(4)10-9(6-11)7(2)3/h6-7,11H,5H2,1-4H3/b9-6-,10-8+
InChIKeyISIFAEHSNSWBDZ-NULKZJHKSA-N
MW171.31 g/mol
LogP3.28
Rot. Bonds3

About (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol

(Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol (PubChem CID 138657758) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol.

Molecular Properties

Compound Name(Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol
PubChem CID138657758
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol
SMILESCC/C(C)=N/C(=C\S)C(C)C
InChIInChI=1S/C9H17NS/c1-5-8(4)10-9(6-11)7(2)3/h6-7,11H,5H2,1-4H3/b9-6-,10-8+
InChIKeyISIFAEHSNSWBDZ-NULKZJHKSA-N
XLogP3.28
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.28
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-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol?
The IUPAC name of (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol (CID 138657758) is (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol.
What is the SMILES notation for (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol?
The canonical SMILES for (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol is CC/C(C)=N/C(=C\S)C(C)C.
What is the InChIKey of (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol?
The InChIKey is ISIFAEHSNSWBDZ-NULKZJHKSA-N. The full InChI is InChI=1S/C9H17NS/c1-5-8(4)10-9(6-11)7(2)3/h6-7,11H,5H2,1-4H3/b9-6-,10-8+.
What are the key properties of (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol?
(Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol has a molecular weight of 171.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(butan-2-ylideneamino)-3-methylbut-1-ene-1-thiol is sourced from PubChem (CID 138657758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).