(2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine

C8H15NOS — CID 123819308

IUPAC(2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine
SMILESC/C=C\C(=CC(C)C)NSO
InChIInChI=1S/C8H15NOS/c1-4-5-8(9-11-10)6-7(2)3/h4-7,9-10H,1-3H3/b5-4-,8-6?
InChIKeyLKAHZCWFKWBHOI-SPMAYDDASA-N
MW173.28 g/mol
LogP2.81
Rot. Bonds4

About (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine

(2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine (PubChem CID 123819308) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine.

Molecular Properties

Compound Name(2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine
PubChem CID123819308
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name(2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine
SMILESC/C=C\C(=CC(C)C)NSO
InChIInChI=1S/C8H15NOS/c1-4-5-8(9-11-10)6-7(2)3/h4-7,9-10H,1-3H3/b5-4-,8-6?
InChIKeyLKAHZCWFKWBHOI-SPMAYDDASA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine?
The IUPAC name of (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine (CID 123819308) is (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine.
What is the SMILES notation for (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine?
The canonical SMILES for (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine is C/C=C\C(=CC(C)C)NSO.
What is the InChIKey of (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine?
The InChIKey is LKAHZCWFKWBHOI-SPMAYDDASA-N. The full InChI is InChI=1S/C8H15NOS/c1-4-5-8(9-11-10)6-7(2)3/h4-7,9-10H,1-3H3/b5-4-,8-6?.
What are the key properties of (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine?
(2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine has a molecular weight of 173.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-hydroxysulfanyl-6-methylhepta-2,4-dien-4-amine is sourced from PubChem (CID 123819308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).