1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene

C12H16ClNO2S2 — CID 13227135

IUPAC1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene
SMILESCCSC(C[N+](=O)[O-])(SCC)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2S2/c1-3-17-12(18-4-2,9-14(15)16)10-6-5-7-11(13)8-10/h5-8H,3-4,9H2,1-2H3
InChIKeyDDALYLWNFAVPBW-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.28
Rot. Bonds7

About 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene

1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene (PubChem CID 13227135) has the molecular formula C12H16ClNO2S2 and a molecular weight of 305.85 g/mol. Its IUPAC name is 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene
PubChem CID13227135
Molecular FormulaC12H16ClNO2S2
Molecular Weight305.85 g/mol
Exact Mass305.03
IUPAC Name1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene
SMILESCCSC(C[N+](=O)[O-])(SCC)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2S2/c1-3-17-12(18-4-2,9-14(15)16)10-6-5-7-11(13)8-10/h5-8H,3-4,9H2,1-2H3
InChIKeyDDALYLWNFAVPBW-UHFFFAOYSA-N
XLogP4.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene?
The IUPAC name of 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene (CID 13227135) is 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene.
What is the SMILES notation for 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene?
The canonical SMILES for 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene is CCSC(C[N+](=O)[O-])(SCC)c1cccc(Cl)c1.
What is the InChIKey of 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene?
The InChIKey is DDALYLWNFAVPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S2/c1-3-17-12(18-4-2,9-14(15)16)10-6-5-7-11(13)8-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene?
1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene has a molecular weight of 305.85 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(ethylsulfanyl)-2-nitroethyl]-3-chlorobenzene is sourced from PubChem (CID 13227135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).