ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol

C14H26FNS — CID 142354550

IUPACethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol
SMILESCC.CC1=CC=C(N(C)CCC(C)(F)S)CC1
InChIInChI=1S/C12H20FNS.C2H6/c1-10-4-6-11(7-5-10)14(3)9-8-12(2,13)15;1-2/h4,6,15H,5,7-9H2,1-3H3;1-2H3
InChIKeyRWHPUTRSCBBZIU-UHFFFAOYSA-N
MW259.43 g/mol
LogP4.57
Rot. Bonds4

About ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol

ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol (PubChem CID 142354550) has the molecular formula C14H26FNS and a molecular weight of 259.43 g/mol. Its IUPAC name is ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol.

Molecular Properties

Compound Nameethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol
PubChem CID142354550
Molecular FormulaC14H26FNS
Molecular Weight259.43 g/mol
Exact Mass259.18
IUPAC Nameethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol
SMILESCC.CC1=CC=C(N(C)CCC(C)(F)S)CC1
InChIInChI=1S/C12H20FNS.C2H6/c1-10-4-6-11(7-5-10)14(3)9-8-12(2,13)15;1-2/h4,6,15H,5,7-9H2,1-3H3;1-2H3
InChIKeyRWHPUTRSCBBZIU-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 129083998
CID 129083998
CID 144539787
CID 144539787
CID 144983831
CID 144983831
CID 146538057
CID 146538057
CID 142354551
CID 142354551
CID 144539788
CID 144539788
CID 87663549
CID 87663549
CID 123162035
CID 123162035
CID 123337355
CID 123337355
CID 123481805
CID 123481805
CID 123706128
CID 123706128
CID 134399920
CID 134399920

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol?
The IUPAC name of ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol (CID 142354550) is ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol.
What is the SMILES notation for ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol?
The canonical SMILES for ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol is CC.CC1=CC=C(N(C)CCC(C)(F)S)CC1.
What is the InChIKey of ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol?
The InChIKey is RWHPUTRSCBBZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNS.C2H6/c1-10-4-6-11(7-5-10)14(3)9-8-12(2,13)15;1-2/h4,6,15H,5,7-9H2,1-3H3;1-2H3.
What are the key properties of ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol?
ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol has a molecular weight of 259.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-4-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]butane-2-thiol is sourced from PubChem (CID 142354550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).