1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine

C16H25Cl2NS — CID 142995595

IUPAC1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine
SMILESC=CCC#Cc1ccc(Cl)c(Cl)c1.CC.CNC.CS
InChIInChI=1S/C11H8Cl2.C2H7N.C2H6.CH4S/c1-2-3-4-5-9-6-7-10(12)11(13)8-9;1-3-2;2*1-2/h2,6-8H,1,3H2;3H,1-2H3;1-2H3;2H,1H3
InChIKeyQDCXKOJPSQFURW-UHFFFAOYSA-N
MW334.36 g/mol
LogP5.33
Rot. Bonds1

About 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine

1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine (PubChem CID 142995595) has the molecular formula C16H25Cl2NS and a molecular weight of 334.36 g/mol. Its IUPAC name is 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine.

Molecular Properties

Compound Name1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine
PubChem CID142995595
Molecular FormulaC16H25Cl2NS
Molecular Weight334.36 g/mol
Exact Mass333.11
IUPAC Name1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine
SMILESC=CCC#Cc1ccc(Cl)c(Cl)c1.CC.CNC.CS
InChIInChI=1S/C11H8Cl2.C2H7N.C2H6.CH4S/c1-2-3-4-5-9-6-7-10(12)11(13)8-9;1-3-2;2*1-2/h2,6-8H,1,3H2;3H,1-2H3;1-2H3;2H,1H3
InChIKeyQDCXKOJPSQFURW-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.36
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide
CID 142995577
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
3-(3,4-dichlorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003063
1-pent-4-en-1-ynyl-4-(trifluoromethyl)benzene
CID 166522966
4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
CID 130055683
1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 141198794
2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
CID 60801453
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 56958304
2-(3,4-dichlorophenyl)ethynyl thiohypoiodite
CID 134179440

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine?
The IUPAC name of 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine (CID 142995595) is 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine.
What is the SMILES notation for 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine?
The canonical SMILES for 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine is C=CCC#Cc1ccc(Cl)c(Cl)c1.CC.CNC.CS.
What is the InChIKey of 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine?
The InChIKey is QDCXKOJPSQFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2.C2H7N.C2H6.CH4S/c1-2-3-4-5-9-6-7-10(12)11(13)8-9;1-3-2;2*1-2/h2,6-8H,1,3H2;3H,1-2H3;1-2H3;2H,1H3.
What are the key properties of 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine?
1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine has a molecular weight of 334.36 g/mol, XLogP of 5.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine is sourced from PubChem (CID 142995595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).