ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane

C16H32N2S3 — CID 142047901

IUPACethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane
SMILESCC.CCC/N=C1\C=CC=C(SC)\C1=N/C.CS.CSC
InChIInChI=1S/C11H16N2S.C2H6S.C2H6.CH4S/c1-4-8-13-9-6-5-7-10(14-3)11(9)12-2;1-3-2;2*1-2/h5-7H,4,8H2,1-3H3;1-2H3;1-2H3;2H,1H3/b12-11-,13-9+;;;
InChIKeyOJZMXMROCULHHF-WHKIFBNDSA-N
MW348.65 g/mol
LogP5.28
Rot. Bonds3

About ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane

ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane (PubChem CID 142047901) has the molecular formula C16H32N2S3 and a molecular weight of 348.65 g/mol. Its IUPAC name is ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane.

Molecular Properties

Compound Nameethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane
PubChem CID142047901
Molecular FormulaC16H32N2S3
Molecular Weight348.65 g/mol
Exact Mass348.17
IUPAC Nameethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane
SMILESCC.CCC/N=C1\C=CC=C(SC)\C1=N/C.CS.CSC
InChIInChI=1S/C11H16N2S.C2H6S.C2H6.CH4S/c1-4-8-13-9-6-5-7-10(14-3)11(9)12-2;1-3-2;2*1-2/h5-7H,4,8H2,1-3H3;1-2H3;1-2H3;2H,1H3/b12-11-,13-9+;;;
InChIKeyOJZMXMROCULHHF-WHKIFBNDSA-N
XLogP5.28
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-N-methyl-4-methylidene-2-N-[(Z)-2-methylidene-3-methylsulfanylpent-3-enyl]hept-5-ene-2,3-diimine
CID 117829412
(4Z)-N-ethyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 144752184
(Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol
CID 163881730
2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine
CID 142047902

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane?
The IUPAC name of ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane (CID 142047901) is ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane.
What is the SMILES notation for ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane?
The canonical SMILES for ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane is CC.CCC/N=C1\C=CC=C(SC)\C1=N/C.CS.CSC.
What is the InChIKey of ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane?
The InChIKey is OJZMXMROCULHHF-WHKIFBNDSA-N. The full InChI is InChI=1S/C11H16N2S.C2H6S.C2H6.CH4S/c1-4-8-13-9-6-5-7-10(14-3)11(9)12-2;1-3-2;2*1-2/h5-7H,4,8H2,1-3H3;1-2H3;1-2H3;2H,1H3/b12-11-,13-9+;;;.
What are the key properties of ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane?
ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane has a molecular weight of 348.65 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane is sourced from PubChem (CID 142047901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).