N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine

C14H29NOS2 — CID 173356519

IUPACN-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine
SMILESCCCCCCCCC(SCSCC)C(C)=NO
InChIInChI=1S/C14H29NOS2/c1-4-6-7-8-9-10-11-14(13(3)15-16)18-12-17-5-2/h14,16H,4-12H2,1-3H3
InChIKeyJFNDNXKRLXSECE-UHFFFAOYSA-N
MW291.53 g/mol
LogP5.40
Rot. Bonds12

About N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine

N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine (PubChem CID 173356519) has the molecular formula C14H29NOS2 and a molecular weight of 291.53 g/mol. Its IUPAC name is N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine
PubChem CID173356519
Molecular FormulaC14H29NOS2
Molecular Weight291.53 g/mol
Exact Mass291.17
IUPAC NameN-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine
SMILESCCCCCCCCC(SCSCC)C(C)=NO
InChIInChI=1S/C14H29NOS2/c1-4-6-7-8-9-10-11-14(13(3)15-16)18-12-17-5-2/h14,16H,4-12H2,1-3H3
InChIKeyJFNDNXKRLXSECE-UHFFFAOYSA-N
XLogP5.40
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine?
The IUPAC name of N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine (CID 173356519) is N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine is CCCCCCCCC(SCSCC)C(C)=NO.
What is the InChIKey of N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine?
The InChIKey is JFNDNXKRLXSECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NOS2/c1-4-6-7-8-9-10-11-14(13(3)15-16)18-12-17-5-2/h14,16H,4-12H2,1-3H3.
What are the key properties of N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine?
N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine has a molecular weight of 291.53 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine is sourced from PubChem (CID 173356519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).