7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one

C18H29NOS — CID 58107837

IUPAC7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one
SMILESCCN(CC)CCCC(C)CC(=O)CSc1ccccc1
InChIInChI=1S/C18H29NOS/c1-4-19(5-2)13-9-10-16(3)14-17(20)15-21-18-11-7-6-8-12-18/h6-8,11-12,16H,4-5,9-10,13-15H2,1-3H3
InChIKeyRGNMUWVATUHHPV-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.50
Rot. Bonds11

About 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one

7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one (PubChem CID 58107837) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one.

Molecular Properties

Compound Name7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one
PubChem CID58107837
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one
SMILESCCN(CC)CCCC(C)CC(=O)CSc1ccccc1
InChIInChI=1S/C18H29NOS/c1-4-19(5-2)13-9-10-16(3)14-17(20)15-21-18-11-7-6-8-12-18/h6-8,11-12,16H,4-5,9-10,13-15H2,1-3H3
InChIKeyRGNMUWVATUHHPV-UHFFFAOYSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one
CID 66070133
3-amino-N-[5-(diethylamino)pentan-2-yl]-3-phenylpropanamide
CID 119952645
4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one
CID 66066748
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
CID 77220691
1-phenylsulfanylhexadecan-2-one
CID 67669348
3-(diethylamino)-N-(1-phenylethyl)propanamide
CID 109020107
N-ethyl-N-(3-hydroxypropyl)-2-phenylsulfanylacetamide
CID 113339399
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111761202
N-[2-(diethylamino)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 112759820
N-[3-(diethylamino)propyl]-2,2-diphenyl-N-propan-2-ylacetamide
CID 3026496
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
CID 79228922

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one?
The IUPAC name of 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one (CID 58107837) is 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one.
What is the SMILES notation for 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one?
The canonical SMILES for 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one is CCN(CC)CCCC(C)CC(=O)CSc1ccccc1.
What is the InChIKey of 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one?
The InChIKey is RGNMUWVATUHHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-4-19(5-2)13-9-10-16(3)14-17(20)15-21-18-11-7-6-8-12-18/h6-8,11-12,16H,4-5,9-10,13-15H2,1-3H3.
What are the key properties of 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one?
7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one has a molecular weight of 307.50 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one is sourced from PubChem (CID 58107837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).