(3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione

C14H27NS — CID 129060046

IUPAC(3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione
SMILESC=CCCCCCC[C@](C)(NCC)C(C)=S
InChIInChI=1S/C14H27NS/c1-5-7-8-9-10-11-12-14(4,13(3)16)15-6-2/h5,15H,1,6-12H2,2-4H3/t14-/m0/s1
InChIKeyAIQTWRLOOHVLTO-AWEZNQCLSA-N
MW241.44 g/mol
LogP4.27
Rot. Bonds10

About (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione

(3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione (PubChem CID 129060046) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione.

Molecular Properties

Compound Name(3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione
PubChem CID129060046
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name(3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione
SMILESC=CCCCCCC[C@](C)(NCC)C(C)=S
InChIInChI=1S/C14H27NS/c1-5-7-8-9-10-11-12-14(4,13(3)16)15-6-2/h5,15H,1,6-12H2,2-4H3/t14-/m0/s1
InChIKeyAIQTWRLOOHVLTO-AWEZNQCLSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione?
The IUPAC name of (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione (CID 129060046) is (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione.
What is the SMILES notation for (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione?
The canonical SMILES for (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione is C=CCCCCCC[C@](C)(NCC)C(C)=S.
What is the InChIKey of (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione?
The InChIKey is AIQTWRLOOHVLTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H27NS/c1-5-7-8-9-10-11-12-14(4,13(3)16)15-6-2/h5,15H,1,6-12H2,2-4H3/t14-/m0/s1.
What are the key properties of (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione?
(3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione has a molecular weight of 241.44 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione is sourced from PubChem (CID 129060046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).