2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol

C11H15NOS2 — CID 101052436

IUPAC2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol
SMILESCSC(=NCC(O)c1ccccc1)SC
InChIInChI=1S/C11H15NOS2/c1-14-11(15-2)12-8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3
InChIKeyYHTMDMAYOSKUTM-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.80
Rot. Bonds3

About 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol

2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol (PubChem CID 101052436) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol
PubChem CID101052436
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol
SMILESCSC(=NCC(O)c1ccccc1)SC
InChIInChI=1S/C11H15NOS2/c1-14-11(15-2)12-8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3
InChIKeyYHTMDMAYOSKUTM-UHFFFAOYSA-N
XLogP2.80
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylamino)-1-phenylethanol
CID 223392
(S)-2-Azido-1-phenylethanol
CID 147803
(R)-2-Azido-1-phenylethanol
CID 154446
2-(Dimethylamino)-1-phenylethanol
CID 120846
Ubine hydrochloride
CID 120843
(+-)-Ubine hydrochloride
CID 120845
2-[(2R)-2-hydroxy-2-phenylethyl](11C)guanidine
CID 44422889
beta-Hydroxy-phenethylguanidine
CID 32850
2-Azido-1-phenylethanol
CID 2793925
(2-Hydroxy-2-phenylethyl)-trimethylazanium
CID 177461
(1S)-2-(dimethylamino)-1-phenylethan-1-ol hydrochloride
CID 165879655
2-Hydroxy-2-phenylethyl isothiocyanate
CID 87482203

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol?
The IUPAC name of 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol (CID 101052436) is 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol?
The canonical SMILES for 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol is CSC(=NCC(O)c1ccccc1)SC.
What is the InChIKey of 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol?
The InChIKey is YHTMDMAYOSKUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c1-14-11(15-2)12-8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3.
What are the key properties of 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol?
2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol has a molecular weight of 241.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol is sourced from PubChem (CID 101052436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).