S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine

C11H21NS — CID 126704569

IUPACS-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine
SMILESC/C=C\C(=C(/SN)C(C)C)C(C)C
InChIInChI=1S/C11H21NS/c1-6-7-10(8(2)3)11(13-12)9(4)5/h6-9H,12H2,1-5H3/b7-6-,11-10+
InChIKeyCAFJOIROGRHTEF-JFEAUALZSA-N
MW199.36 g/mol
LogP3.74
Rot. Bonds4

About S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine

S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine (PubChem CID 126704569) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine
PubChem CID126704569
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameS-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine
SMILESC/C=C\C(=C(/SN)C(C)C)C(C)C
InChIInChI=1S/C11H21NS/c1-6-7-10(8(2)3)11(13-12)9(4)5/h6-9H,12H2,1-5H3/b7-6-,11-10+
InChIKeyCAFJOIROGRHTEF-JFEAUALZSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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 S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine?
The IUPAC name of S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine (CID 126704569) is S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine.
What is the SMILES notation for S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine?
The canonical SMILES for S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine is C/C=C\C(=C(/SN)C(C)C)C(C)C.
What is the InChIKey of S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine?
The InChIKey is CAFJOIROGRHTEF-JFEAUALZSA-N. The full InChI is InChI=1S/C11H21NS/c1-6-7-10(8(2)3)11(13-12)9(4)5/h6-9H,12H2,1-5H3/b7-6-,11-10+.
What are the key properties of S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine?
S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine has a molecular weight of 199.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z,5Z)-2-methyl-4-propan-2-ylhepta-3,5-dien-3-yl]thiohydroxylamine is sourced from PubChem (CID 126704569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).