(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine

C22H27NS — CID 134959711

IUPAC(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine
SMILESCCCCC#C[C@@H]([C@@H](Sc1ccccc1)c1ccccc1)N(C)C
InChIInChI=1S/C22H27NS/c1-4-5-6-13-18-21(23(2)3)22(19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17,21-22H,4-6H2,1-3H3/t21-,22-/m0/s1
InChIKeyDIFYMMQKAUSEEW-VXKWHMMOSA-N
MW337.53 g/mol
LogP5.64
Rot. Bonds7

About (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine

(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine (PubChem CID 134959711) has the molecular formula C22H27NS and a molecular weight of 337.53 g/mol. Its IUPAC name is (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine.

Molecular Properties

Compound Name(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine
PubChem CID134959711
Molecular FormulaC22H27NS
Molecular Weight337.53 g/mol
Exact Mass337.19
IUPAC Name(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine
SMILESCCCCC#C[C@@H]([C@@H](Sc1ccccc1)c1ccccc1)N(C)C
InChIInChI=1S/C22H27NS/c1-4-5-6-13-18-21(23(2)3)22(19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17,21-22H,4-6H2,1-3H3/t21-,22-/m0/s1
InChIKeyDIFYMMQKAUSEEW-VXKWHMMOSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butylsulfanylhept-2-ynylbenzene
CID 101226273
1-methoxyoct-2-ynylsulfanylbenzene
CID 10800593
(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11130384
(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol
CID 15440583
(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol
CID 101124003
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
N-(1-phenylhept-2-ynyl)benzenesulfonamide
CID 11522715
4-phenyldec-1-en-5-yn-3-ylbenzene
CID 101447854
N-diphenylphosphoryl-1-phenylnon-2-yn-1-amine
CID 132581027
N,N-dimethyl-1-phenylheptan-1-amine
CID 67220027
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
N,N-dimethyl-1-phenylnonan-1-amine;hydrochloride
CID 173276058

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine?
The IUPAC name of (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine (CID 134959711) is (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine.
What is the SMILES notation for (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine?
The canonical SMILES for (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine is CCCCC#C[C@@H]([C@@H](Sc1ccccc1)c1ccccc1)N(C)C.
What is the InChIKey of (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine?
The InChIKey is DIFYMMQKAUSEEW-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H27NS/c1-4-5-6-13-18-21(23(2)3)22(19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17,21-22H,4-6H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine?
(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine has a molecular weight of 337.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine is sourced from PubChem (CID 134959711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).