S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine

C11H23NS — CID 126704776

IUPACS-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine
SMILESCCC/C(=C(\SN)C(C)C)C(C)C
InChIInChI=1S/C11H23NS/c1-6-7-10(8(2)3)11(13-12)9(4)5/h8-9H,6-7,12H2,1-5H3/b11-10+
InChIKeyDTPXDNSAAWMPLB-ZHACJKMWSA-N
MW201.38 g/mol
LogP3.96
Rot. Bonds5

About S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine

S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine (PubChem CID 126704776) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine
PubChem CID126704776
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC NameS-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine
SMILESCCC/C(=C(\SN)C(C)C)C(C)C
InChIInChI=1S/C11H23NS/c1-6-7-10(8(2)3)11(13-12)9(4)5/h8-9H,6-7,12H2,1-5H3/b11-10+
InChIKeyDTPXDNSAAWMPLB-ZHACJKMWSA-N
XLogP3.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine?
The IUPAC name of S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine (CID 126704776) is S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine.
What is the SMILES notation for S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine?
The canonical SMILES for S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine is CCC/C(=C(\SN)C(C)C)C(C)C.
What is the InChIKey of S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine?
The InChIKey is DTPXDNSAAWMPLB-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H23NS/c1-6-7-10(8(2)3)11(13-12)9(4)5/h8-9H,6-7,12H2,1-5H3/b11-10+.
What are the key properties of S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine?
S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine has a molecular weight of 201.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-2-methyl-4-propan-2-ylhept-3-en-3-yl]thiohydroxylamine is sourced from PubChem (CID 126704776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).