ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide

C14H31NO2S — CID 143678118

IUPACethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide
SMILESC=C.C=O.CCCC(CC)N(C)C(C)=O.CCS
InChIInChI=1S/C9H19NO.C2H6S.C2H4.CH2O/c1-5-7-9(6-2)10(4)8(3)11;1-2-3;2*1-2/h9H,5-7H2,1-4H3;3H,2H2,1H3;1-2H2;1H2
InChIKeyZBLWMPCEPZHAGT-UHFFFAOYSA-N
MW277.47 g/mol
LogP3.60
Rot. Bonds4

About ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide

ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide (PubChem CID 143678118) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide.

Molecular Properties

Compound Nameethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide
PubChem CID143678118
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC Nameethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide
SMILESC=C.C=O.CCCC(CC)N(C)C(C)=O.CCS
InChIInChI=1S/C9H19NO.C2H6S.C2H4.CH2O/c1-5-7-9(6-2)10(4)8(3)11;1-2-3;2*1-2/h9H,5-7H2,1-4H3;3H,2H2,1H3;1-2H2;1H2
InChIKeyZBLWMPCEPZHAGT-UHFFFAOYSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methyl-N-(6-methyloctan-3-yl)acetamide
CID 163396265
2-(dimethylamino)pentane-1-thiol
CID 116908743
di(hexan-3-yl)carbamic acid
CID 88787380
methyl 2-[[(3R)-hexan-3-yl]-methylamino]acetate
CID 90862212
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]pentyl]prop-2-enamide
CID 158816365
[hexan-3-yl(methyl)amino]methanesulfonic acid
CID 89376589
3-(dimethylamino)hexanoic acid
CID 64527574
N-hexan-3-yl-N-oxidohydroxylamine
CID 163692081
N-methyl-N-pentan-3-ylpentanamide
CID 162142543
(4S)-4-ethylheptan-2-one
CID 87332428
N-(1-chloropropan-2-yl)-N-methylacetamide
CID 104555726
methyl N-methyl-N-[(4R)-octan-4-yl]carbamate
CID 89278791

Frequently Asked Questions

What is the IUPAC name of ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide?
The IUPAC name of ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide (CID 143678118) is ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide.
What is the SMILES notation for ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide?
The canonical SMILES for ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide is C=C.C=O.CCCC(CC)N(C)C(C)=O.CCS.
What is the InChIKey of ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide?
The InChIKey is ZBLWMPCEPZHAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C2H6S.C2H4.CH2O/c1-5-7-9(6-2)10(4)8(3)11;1-2-3;2*1-2/h9H,5-7H2,1-4H3;3H,2H2,1H3;1-2H2;1H2.
What are the key properties of ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide?
ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide has a molecular weight of 277.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide is sourced from PubChem (CID 143678118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).